N-(2H-1,3-benzodioxol-4-ylmethyl)-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase ID: 694554
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: c1(c2nn(cc2)CC2CN(CCC2)C)c(nc(s1)NCc1c2OCOc2ccc1)C
• Canonical SMILES: CN1CCCC(C1)Cn1ccc(n1)c1sc(nc1C)NCc1cccc2c1OCO2
• InChI: InChI=1S/C22H27N5O2S/c1-15-21(18-8-10-27(25-18)13-16-5-4-9-26(2)12-16)30-22(24-15)23-11-17-6-3-7-19-20(17)29-14-28-19/h3,6-8,10,16H,4-5,9,11-14H2,1-2H3,(H,23,24)
• InChIKey: HVBXGEWLOVAXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-4-ylmethyl)-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-4-ylmethyl)-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• Synonyms: N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-{1-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405101
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.12010371
• LogD (pH = 7.4): 1.1984572
• Log P: 3.2547488
• Molar Refractivity: 129.5265 cm^3
• Polarizability: 46.266975 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.91
• LOG S: -5.26
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 6