N-(1H-indol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 668364
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1[nH]c2c(c1)cccc2)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2S/c1-27(25,26)17-12-22-19(24-18(17)14-6-4-8-20-10-14)21-11-15-9-13-5-2-3-7-16(13)23-15/h2-3,5,7,9,12,14,20,23H,4,6,8,10-11H2,1H3,(H,21,22,24)
• InChIKey: DDZYTMFGBLEIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(1H-indol-2-ylmethyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.107855
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9589275
• LogD (pH = 7.4): -0.70446426
• Log P: 1.1757
• 摩尔折射率: 107.3114 cm^3
• 极化性: 42.2212 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.53
• LOG S: -1.46
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5