N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 639787
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1c(nc2c(c1)cccc2C)N(C)C)CC1OCCC1
• Canonical SMILES: CN(c1nc2c(cc1CN(C(=O)c1cnc3n(c1=O)cccc3)CC1CCCO1)cccc2C)C
• InChI: InChI=1S/C27H29N5O3/c1-18-8-6-9-19-14-20(25(30(2)3)29-24(18)19)16-31(17-21-10-7-13-35-21)26(33)22-15-28-23-11-4-5-12-32(23)27(22)34/h4-6,8-9,11-12,14-15,21H,7,10,13,16-17H2,1-3H3
• InChIKey: PXCVUBXONKSUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-oxo-N-(oxolan-2-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-4-oxo-N-(tetrahydro-2-furanylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9424474
• LogD (pH = 7.4): 3.275805
• Log P: 3.2823584
• Molar Refractivity: 137.1909 cm^3
• Polarizability: 52.06874 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -3.95
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5