N-[2-(ethanesulfonyl)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 513020
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c1(=O)n2c(ncc1C(=O)NCCS(=O)(=O)CC)cccc2C
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C14H17N3O4S/c1-3-22(20,21)8-7-15-13(18)11-9-16-12-6-4-5-10(2)17(12)14(11)19/h4-6,9H,3,7-8H2,1-2H3,(H,15,18)
• InChIKey: JZJOQMIUXUOBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.685229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0671949
• LogD (pH = 7.4): -1.0671948
• Log P: -1.0671948
• 摩尔折射率: 84.2744 cm^3
• 极化性: 31.736448 Å^3
• 极化表面积: 95.91 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: 1
• Log P: -0.73
• LOG S: -2.25
• 极化表面积: 97.61 Å^2
• 可自由旋转的化学键: 5