N-(1-cyclopentanecarbonylazepan-3-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 711666
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CN(C(=O)C2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC(C1)NC(=O)c1cnc2n(c1=O)cccc2)C1CCCC1
• InChI: InChI=1S/C21H26N4O3/c26-19(17-13-22-18-10-4-6-12-25(18)21(17)28)23-16-9-3-5-11-24(14-16)20(27)15-7-1-2-8-15/h4,6,10,12-13,15-16H,1-3,5,7-9,11,14H2,(H,23,26)
• InChIKey: RRMCRCHRNOVVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentanecarbonylazepan-3-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1-cyclopentanecarbonylazepan-3-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[1-(cyclopentylcarbonyl)azepan-3-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.142253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3666468
• LogD (pH = 7.4): 1.3666483
• Log P: 1.3666484
• 摩尔折射率: 106.426 cm^3
• 极化性: 40.144737 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.81
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 3