N-[2-(N-methylmethanesulfonamido)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 504129
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cnc(nc1)c1cnccc1)C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H17N5O3S/c1-19(23(2,21)22)7-6-16-14(20)12-9-17-13(18-10-12)11-4-3-5-15-8-11/h3-5,8-10H,6-7H2,1-2H3,(H,16,20)
• InChIKey: MSCKQJICAQTPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.081574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8880668
• LogD (pH = 7.4): -0.87985253
• Log P: -0.8797457
• 摩尔折射率: 95.8429 cm^3
• 极化性: 33.49114 Å^3
• 极化表面积: 105.15 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.79
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5