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

• ChemBase编号: 832242
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2c(nc(nc2)c2cnccc2)C)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-12-15(11-19-16(20-12)13-4-3-7-18-10-13)17(23)21-14-5-8-22(9-6-14)26(2,24)25/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3,(H,21,23)
• InChIKey: WWTAWEVOWINNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-methyl-N-[1-(methylsulfonyl)piperidin-4-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.596957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65403867
• LogD (pH = 7.4): -0.64582837
• Log P: -0.6457222
• 摩尔折射率: 107.8664 cm^3
• 极化性: 38.196884 Å^3
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.31
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 3