1-(2-chlorophenyl)-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 529355
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c1(nc(cc(n1)C)NCC(c1c(Cl)cccc1)O)N(C)C
• Canonical SMILES: Cc1cc(NCC(c2ccccc2Cl)O)nc(n1)N(C)C
• InChI: InChI=1S/C15H19ClN4O/c1-10-8-14(19-15(18-10)20(2)3)17-9-13(21)11-6-4-5-7-12(11)16/h4-8,13,21H,9H2,1-3H3,(H,17,18,19)
• InChIKey: NCUKNHRTWTWEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 1-(2-chlorophenyl)-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}ethanol
• 别名: 1-(2-chlorophenyl)-2-{[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 13.8888035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94577515
• LogD (pH = 7.4): 2.191399
• Log P: 2.733354
• 摩尔折射率: 87.5756 cm^3
• 极化性: 32.03329 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 3.42
• LOG S: -4.36
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5