N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide

• ChemBase ID: 485739
• Molecular Formular: C25H33N5O2
• Molecular Mass: 435.56182
• Monoisotopic Mass: 435.26342532
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)CCn1ccc(n1)C)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C25H33N5O2/c1-19-6-7-23-21(16-19)17-22(25(26-23)28-10-4-5-11-28)18-29(14-15-32-3)24(31)9-13-30-12-8-20(2)27-30/h6-8,12,16-17H,4-5,9-11,13-15,18H2,1-3H3
• InChIKey: DOYNPKPNCQKPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-(2-methoxyethyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.974902
• LogD (pH = 7.4): 3.3373482
• Log P: 3.3447542
• Molar Refractivity: 138.8542 cm^3
• Polarizability: 49.43128 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.32
• LOG S: -5.71
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8