4-(2,3-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 494602
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(cc(nc1N)c1c(c(OC)ccc1)OC)N1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1OC)c1nc(N)nc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C17H23N5O2/c1-21-7-9-22(10-8-21)15-11-13(19-17(18)20-15)12-5-4-6-14(23-2)16(12)24-3/h4-6,11H,7-10H2,1-3H3,(H2,18,19,20)
• InChIKey: XWBKARMUHGJAEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.66032
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.27937454
• LogD (pH = 7.4): 1.7800448
• Log P: 2.1669497
• 摩尔折射率: 95.8515 cm^3
• 极化性: 36.8076 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.8
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4