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

• ChemBase编号: 864580
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(nc(cc(n1)C)NC)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: CNc1nc(nc(c1)C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-13-11-18(21-2)26-20(23-13)25-17-10-6-9-16-15(17)12-22-19(24-16)14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,6,9-10H2,1-2H3,(H2,21,23,25,26)
• InChIKey: MCERRWBYJJFDBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7919979
• LogD (pH = 7.4): 2.9712908
• Log P: 3.5803907
• 摩尔折射率: 116.4069 cm^3
• 极化性: 39.059147 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: 2.95
• LOG S: -4.25
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 4