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

• ChemBase编号: 574472
• 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)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-13-11-18(26-20(21-2)23-13)24-16-9-6-10-17-15(16)12-22-19(25-17)14-7-4-3-5-8-14/h3-5,7-8,11-12,16H,6,9-10H2,1-2H3,(H2,21,23,24,26)
• InChIKey: AFLMTGBKBXJKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.996166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7865567
• LogD (pH = 7.4): 2.9539378
• Log P: 3.5803907
• 摩尔折射率: 116.4069 cm^3
• 极化性: 39.059135 Å^3
• 极化表面积: 75.62 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4