N-[3-(cyclohexylsulfanyl)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 535109
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCCCSC1CCCCC1
• InChI: InChI=1S/C18H23N3O3S/c22-15-8-4-10-21-16(15)20-12-14(18(21)24)17(23)19-9-5-11-25-13-6-2-1-3-7-13/h4,8,10,12-13,22H,1-3,5-7,9,11H2,(H,19,23)
• InChIKey: VKGPHUDNSNCQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.468517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8951226
• LogD (pH = 7.4): 1.8914771
• Log P: 1.8951694
• 摩尔折射率: 100.6396 cm^3
• 极化性: 37.819416 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.51
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 6