N-[1-(4-methanesulfonylphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 753009
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cnc(nc2)c2ccncc2)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H18N4O3S/c1-13(14-3-5-17(6-4-14)27(2,25)26)23-19(24)16-11-21-18(22-12-16)15-7-9-20-10-8-15/h3-13H,1-2H3,(H,23,24)
• InChIKey: JULCIJOHSVLDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]ethyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.163295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1685671
• LogD (pH = 7.4): 1.1704938
• Log P: 1.1705192
• 摩尔折射率: 112.9866 cm^3
• 极化性: 40.015305 Å^3
• 极化表面积: 101.91 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.34
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 5