N-(2,3-dihydro-1H-inden-2-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 786329
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NC1Cc2c(C1)cccc2)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2S/c1-26(24,25)17-12-21-19(23-18(17)15-7-4-8-20-11-15)22-16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,12,15-16,20H,4,7-11H2,1H3,(H,21,22,23)
• InChIKey: IVTRMYQUWALONW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5894408
• LogD (pH = 7.4): -0.33519888
• Log P: 1.5452535
• 摩尔折射率: 104.0822 cm^3
• 极化性: 39.82913 Å^3
• 极化表面积: 83.98 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.89
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4