N4-ethyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

• ChemBase编号: 649531
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(NC2c3c(nc(nc3)c3ccccc3)CCC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-2-21-18-11-12-22-20(26-18)25-17-10-6-9-16-15(17)13-23-19(24-16)14-7-4-3-5-8-14/h3-5,7-8,11-13,17H,2,6,9-10H2,1H3,(H2,21,22,25,26)
• InChIKey: BXKWAAFGZJOKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.189682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5146713
• LogD (pH = 7.4): 3.5424478
• Log P: 3.729447
• 摩尔折射率: 116.564 cm^3
• 极化性: 39.138214 Å^3
• 极化表面积: 75.62 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5