9-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 406320
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-19-6-8-22(12)11-18(4-5-18)10-21-16(25)13-9-20-15-14(24)3-2-7-23(15)17(13)26/h2-3,6-9,24H,4-5,10-11H2,1H3,(H,21,25)
• InChIKey: FWYHLKDQXMVJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.307786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1192684
• LogD (pH = 7.4): -0.35541204
• Log P: -0.20656328
• 摩尔折射率: 95.8934 cm^3
• 极化性: 35.595497 Å^3
• 极化表面积: 99.82 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: -0.9
• LOG S: -2.32
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 5