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

• ChemBase编号: 498542
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1c(nccc1NC1c2c(nc(nc2)c2ccccc2)CCC1)N
• Canonical SMILES: Nc1nccc(n1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H18N6/c19-18-20-10-9-16(24-18)22-14-7-4-8-15-13(14)11-21-17(23-15)12-5-2-1-3-6-12/h1-3,5-6,9-11,14H,4,7-8H2,(H3,19,20,22,24)
• InChIKey: RGNRROLMPZTAKE-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-2,4-diamine
• IUPAC传统名: N4-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.828423
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7685605
• LogD (pH = 7.4): 2.7732847
• Log P: 3.0423372
• 摩尔折射率: 106.322 cm^3
• 极化性: 35.45108 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: 3.47
• LOG S: -4.49
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3