N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 493424
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(=O)c(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)cnc2n1c(ccc2)C
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C21H26N4O3/c1-14-7-6-10-18-22-12-17(21(28)25(14)18)20(27)23-15-11-19(26)24(13-15)16-8-4-2-3-5-9-16/h6-7,10,12,15-16H,2-5,8-9,11,13H2,1H3,(H,23,27)
• InChIKey: JZZAKGMUFHKDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.712073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.231602
• LogD (pH = 7.4): 1.2316022
• Log P: 1.2316024
• 摩尔折射率: 107.2574 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: 1.46
• LOG S: -3.23
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 3