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

• ChemBase编号: 502134
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1c(NC2c3c(nc(nc3)c3ccccc3)CCC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-20-17-10-11-21-19(25-17)24-16-9-5-8-15-14(16)12-22-18(23-15)13-6-3-2-4-7-13/h2-4,6-7,10-12,16H,5,8-9H2,1H3,(H2,20,21,24,25)
• InChIKey: NDROJZXAEDCGJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1569064
• LogD (pH = 7.4): 3.1841211
• Log P: 3.3796628
• 摩尔折射率: 111.8154 cm^3
• 极化性: 37.294365 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: 2.49
• LOG S: -3.75
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4