N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 614122
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n(c1=O)cccc2)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H32N4O2/c1-3-29(25(31)23-18-27-24-10-6-7-14-30(24)26(23)32)19-21-11-15-28(16-12-21)17-13-22-9-5-4-8-20(22)2/h4-10,14,18,21H,3,11-13,15-17,19H2,1-2H3
• InChIKey: BIYFQXABSOAPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18318456
• LogD (pH = 7.4): 1.2557232
• Log P: 3.1364894
• 摩尔折射率: 130.0455 cm^3
• 极化性: 48.76936 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -4.25
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 6