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

• ChemBase编号: 639787
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9424474
• LogD (pH = 7.4): 3.275805
• Log P: 3.2823584
• 摩尔折射率: 137.1909 cm^3
• 极化性: 52.06874 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.95
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5