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

• ChemBase编号: 840465
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)cccc2O)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H18N4O3S/c1-10(2)15-19-11(9-25-15)8-20(3)16(23)12-7-18-14-13(22)5-4-6-21(14)17(12)24/h4-7,9-10,22H,8H2,1-3H3
• InChIKey: SCVMDNCZOKJYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.220737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3495424
• LogD (pH = 7.4): 1.3437005
• Log P: 1.3502191
• 摩尔折射率: 95.5273 cm^3
• 极化性: 35.45813 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.21
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4