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

• ChemBase编号: 317190
• 分子式: C18H23ClN4O2S
• 平均质量: 394.91882
• 单一同位素质量: 394.12302468
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1c(Cl)cccc1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2S/c1-23(12-14-6-3-4-8-15(14)19)18-21-11-16(26(2,24)25)17(22-18)13-7-5-9-20-10-13/h3-4,6,8,11,13,20H,5,7,9-10,12H2,1-2H3
• InChIKey: PCDJAMMWEXCJPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604479
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7380365
• LogD (pH = 7.4): 0.517563
• Log P: 2.3962471
• 摩尔折射率: 105.387 cm^3
• 极化性: 40.757114 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.25
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5