4-(4-methoxy-3,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 504345
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(cc(nc1N)c1cc(c(c(c1)C)OC)C)N1CCN(CC1)C
• Canonical SMILES: COc1c(C)cc(cc1C)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C18H25N5O/c1-12-9-14(10-13(2)17(12)24-4)15-11-16(21-18(19)20-15)23-7-5-22(3)6-8-23/h9-11H,5-8H2,1-4H3,(H2,19,20,21)
• InChIKey: OUDVTGPQXFTXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-3,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methoxy-3,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(4-methoxy-3,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.74431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23464057
• LogD (pH = 7.4): 2.8755422
• Log P: 3.3514638
• 摩尔折射率: 99.4707 cm^3
• 极化性: 37.823586 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: 2.77
• LOG S: -2.95
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3