N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 392370
• 分子式: C19H24ClFN4
• 平均质量: 362.8720632
• 单一同位素质量: 362.16735269
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(c1nc(C)nc(c1)C1CCNCC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H24ClFN4/c1-3-25(12-15-16(20)5-4-6-17(15)21)19-11-18(23-13(2)24-19)14-7-9-22-10-8-14/h4-6,11,14,22H,3,7-10,12H2,1-2H3
• InChIKey: OESHADCVQKWAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-methyl-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): 0.9536909
• LogD (pH = 7.4): 1.8898816
• Log P: 4.3872433
• 摩尔折射率: 101.4943 cm^3
• 极化性: 38.0174 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.96
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5