5-methanesulfonyl-N-methyl-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 766998
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1c(C)cccc1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C19H26N4O2S/c1-14-7-4-5-8-16(14)13-23(2)19-21-12-17(26(3,24)25)18(22-19)15-9-6-10-20-11-15/h4-5,7-8,12,15,20H,6,9-11,13H2,1-3H3
• InChIKey: SWFGSYMPBPGFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-methyl-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-N-methyl-N-[(2-methylphenyl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-methyl-N-(2-methylbenzyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.42
• LOG S: -2.99
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.8286613
• LogD (pH = 7.4): 0.42693314
• Log P: 2.305624
• 摩尔折射率: 105.6234 cm^3
• 极化性: 40.62984 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.604485
• 质子受体: 6
• 质子供体: 1