4-(5-chloro-2-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 749534
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: n1c(cc(nc1N)c1c(ccc(c1)Cl)OC)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1c1cc(nc(n1)N)N1CCN(CC1)C)Cl
• InChI: InChI=1S/C16H20ClN5O/c1-21-5-7-22(8-6-21)15-10-13(19-16(18)20-15)12-9-11(17)3-4-14(12)23-2/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,20)
• InChIKey: QFGGTKNMXGUHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-chloro-2-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(5-chloro-2-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.663456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47302276
• LogD (pH = 7.4): 2.5411375
• Log P: 2.9286656
• 摩尔折射率: 94.1931 cm^3
• 极化性: 36.145058 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.68
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3