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

• ChemBase编号: 834653
• 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(Cc1cc(Cl)ccc1)C)C1CNCCC1
• Canonical SMILES: Clc1cccc(c1)CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H23ClN4O2S/c1-23(12-13-5-3-7-15(19)9-13)18-21-11-16(26(2,24)25)17(22-18)14-6-4-8-20-10-14/h3,5,7,9,11,14,20H,4,6,8,10,12H2,1-2H3
• InChIKey: HYWXLAWUAUWBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.73803836
• LogD (pH = 7.4): 0.517555
• Log P: 2.3962471
• 摩尔折射率: 105.387 cm^3
• 极化性: 40.753185 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