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

• ChemBase编号: 769364
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-18-7-4-10-25-19(18)23-13-17(21(25)28)20(27)22-9-12-24-11-8-16(14-24)15-5-2-1-3-6-15/h1-7,10,13,16,26H,8-9,11-12,14H2,(H,22,27)
• InChIKey: VQXOYHJIQWSPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-4-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-4-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.573777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7085962
• LogD (pH = 7.4): 0.023248302
• Log P: 0.9288271
• 摩尔折射率: 107.8164 cm^3
• 极化性: 40.26059 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.8
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 5