N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 752621
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cnc(nc2)c2ccncc2)CCC1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)22-8-2-3-13(12-22)9-21-17(23)15-10-19-16(20-11-15)14-4-6-18-7-5-14/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,21,23)
• InChIKey: MECJALJSHQENOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.139465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37480295
• LogD (pH = 7.4): -0.3728734
• Log P: -0.372848
• 摩尔折射率: 107.9941 cm^3
• 极化性: 38.270714 Å^3
• 极化表面积: 105.15 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: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.27
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 4