N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 319758
• 分子式: C18H22ClFN4
• 平均质量: 348.8454832
• 单一同位素质量: 348.15170262
• SMILES: c1(CN(c2cc(ncn2)C2CNCCC2)CC)c(F)cccc1Cl
• Canonical SMILES: CCN(c1ncnc(c1)C1CCCNC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN4/c1-2-24(11-14-15(19)6-3-7-16(14)20)18-9-17(22-12-23-18)13-5-4-8-21-10-13/h3,6-7,9,12-13,21H,2,4-5,8,10-11H2,1H3
• InChIKey: KFDXTLNXHGQNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7669762
• LogD (pH = 7.4): 1.7450893
• Log P: 3.97112
• 摩尔折射率: 96.7159 cm^3
• 极化性: 36.25531 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: 3.54
• LOG S: -3.76
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5