9-hydroxy-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 614637
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H15N5O3S/c1-8(2)12-11(24-19-18-12)7-17-14(22)9-6-16-13-10(21)4-3-5-20(13)15(9)23/h3-6,8,21H,7H2,1-2H3,(H,17,22)
• InChIKey: XYQFLLSMWSNFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.834371
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1155592
• LogD (pH = 7.4): 1.1000786
• Log P: 1.1157609
• 摩尔折射率: 90.1773 cm^3
• 极化性: 32.82814 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.27
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 4