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

• ChemBase编号: 334885
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(cc(c2c(c(c(cc2)OC)OC)OC)nc1N)N1CCN(CC1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C18H25N5O3/c1-22-7-9-23(10-8-22)15-11-13(20-18(19)21-15)12-5-6-14(24-2)17(26-4)16(12)25-3/h5-6,11H,7-10H2,1-4H3,(H2,19,20,21)
• InChIKey: HHMAUURSEVGDJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.668238
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.508383
• LogD (pH = 7.4): 1.6177886
• Log P: 2.0092783
• 摩尔折射率: 102.3147 cm^3
• 极化性: 39.324715 Å^3
• 极化表面积: 85.97 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.68
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 5