N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 716414
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(ncnc2)CCC)CCC1)C
• Canonical SMILES: CCCc1ncncc1C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-3-5-14-13(9-16-11-18-14)15(20)17-8-12-6-4-7-19(10-12)23(2,21)22/h9,11-12H,3-8,10H2,1-2H3,(H,17,20)
• InChIKey: UOCURCUEDOOAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34859326
• LogD (pH = 7.4): -0.34857756
• Log P: -0.34857675
• 摩尔折射率: 88.5593 cm^3
• 极化性: 34.365017 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.28
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5