N-[(3-chlorophenyl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 713870
• 分子式: C18H23ClN4
• 平均质量: 330.85502
• 单一同位素质量: 330.16112444
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(c1cc(nc(n1)C)C1CCNCC1)C
• InChI: InChI=1S/C18H23ClN4/c1-13-21-17(15-6-8-20-9-7-15)11-18(22-13)23(2)12-14-4-3-5-16(19)10-14/h3-5,10-11,15,20H,6-9,12H2,1-2H3
• InChIKey: IYZHWHFYMWZZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(3-chlorobenzyl)-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4510772
• LogD (pH = 7.4): 1.3929158
• Log P: 3.8904886
• 摩尔折射率: 96.5293 cm^3
• 极化性: 36.49985 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.61
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4