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

• ChemBase编号: 666176
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1c(NC2c3c(nc(nc3)c3ccccc3)CCC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H18N6/c19-16-9-10-20-18(24-16)23-15-8-4-7-14-13(15)11-21-17(22-14)12-5-2-1-3-6-12/h1-3,5-6,9-11,15H,4,7-8H2,(H3,19,20,23,24)
• InChIKey: PANBIEXJFHPOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.206093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7928504
• LogD (pH = 7.4): 2.8132684
• Log P: 3.0423372
• 摩尔折射率: 106.322 cm^3
• 极化性: 35.45118 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: 1.83
• LOG S: -3.08
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3