N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 639265
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2nc(nc(c2)C)C)CCC1)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S/c1-10-7-13(17-11(2)16-10)14(19)15-8-12-5-4-6-18(9-12)22(3,20)21/h7,12H,4-6,8-9H2,1-3H3,(H,15,19)
• InChIKey: JQBIKIPLTLHINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.111352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39469555
• LogD (pH = 7.4): -0.39458105
• Log P: -0.3945795
• 摩尔折射率: 83.5838 cm^3
• 极化性: 32.466507 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.05
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3