2-cyclopropyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 791377
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cnc(nc2)C2CC2)CCC1)C
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-23(21,22)19-6-2-3-11(10-19)7-18-15(20)13-8-16-14(17-9-13)12-4-5-12/h8-9,11-12H,2-7,10H2,1H3,(H,18,20)
• InChIKey: HGVGAQKIACAKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.166875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2672304
• LogD (pH = 7.4): -0.2672241
• Log P: -0.26722333
• 摩尔折射率: 86.7635 cm^3
• 极化性: 33.652325 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.83
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4