N4-cyclopropyl-6-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine

• ChemBase编号: 350430
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(nc(c2c(c(c(cc2)OC)OC)OC)cc1NC1CC1)N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C16H20N4O3/c1-21-12-7-6-10(14(22-2)15(12)23-3)11-8-13(18-9-4-5-9)20-16(17)19-11/h6-9H,4-5H2,1-3H3,(H3,17,18,19,20)
• InChIKey: MYBHLLQGLQJRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-6-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-6-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine
• 别名: N~4~-cyclopropyl-6-(2,3,4-trimethoxyphenyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.692646
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1842912
• LogD (pH = 7.4): 1.9619144
• Log P: 1.9924576
• 摩尔折射率: 89.241 cm^3
• 极化性: 34.116558 Å^3
• 极化表面积: 91.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.1
• 极化表面积: 91.52 Å^2
• 可自由旋转的化学键: 6