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

• ChemBase编号: 584416
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-23(14-16-10-12-24(15-16)17-7-3-2-4-8-17)20(26)18-13-22-19-9-5-6-11-25(19)21(18)27/h2-9,11,13,16H,10,12,14-15H2,1H3
• InChIKey: UDPGOZNPHPXMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-methyl-4-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-methyl-4-oxo-N-[(1-phenyl-3-pyrrolidinyl)methyl]-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): 1.5897198
• LogD (pH = 7.4): 1.7389567
• Log P: 1.7412341
• 摩尔折射率: 106.6868 cm^3
• 极化性: 39.32665 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.63
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4