N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 816388
• Molecular Formular: C29H31N5O4
• Molecular Mass: 513.58754
• Monoisotopic Mass: 513.2376045
• SMILES: c1(c(nc2c(c1)cc(cc2)C)N(Cc1[nH]ncc1)C)CN(C(=O)c1cc2c(OCO2)cc1)CC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N(Cc1ccn[nH]1)C)CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C29H31N5O4/c1-19-5-7-25-21(12-19)13-22(28(31-25)33(2)16-23-9-10-30-32-23)15-34(17-24-4-3-11-36-24)29(35)20-6-8-26-27(14-20)38-18-37-26/h5-10,12-14,24H,3-4,11,15-18H2,1-2H3,(H,30,32)
• InChIKey: QDMDALFOUUODSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({6-methyl-2-[methyl(2H-pyrazol-3-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]-3-quinolinyl}methyl)-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.976671
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.005712
• LogD (pH = 7.4): 4.3528132
• Log P: 4.3597693
• Molar Refractivity: 145.4461 cm^3
• Polarizability: 55.81858 Å^3
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.68
• LOG S: -5.94
• Polar Surface Area: 92.81 Å^2
• Rotatable Bonds: 8