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

• ChemBase编号: 433611
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1Nc1ncnc(c1)N
• Canonical SMILES: Nc1ncnc(c1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H18N6/c19-16-9-17(22-11-21-16)23-14-7-4-8-15-13(14)10-20-18(24-15)12-5-2-1-3-6-12/h1-3,5-6,9-11,14H,4,7-8H2,(H3,19,21,22,23)
• InChIKey: MQDQBLHTWMVSCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.01252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.374033
• LogD (pH = 7.4): 2.7512202
• Log P: 3.0015538
• 摩尔折射率: 106.6895 cm^3
• 极化性: 35.446953 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.52
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3