2-(methylamino)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase编号: 377415
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CNC
• Canonical SMILES: CNCC(=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C17H20N4O/c1-18-11-16(22)20-14-8-5-9-15-13(14)10-19-17(21-15)12-6-3-2-4-7-12/h2-4,6-7,10,14,18H,5,8-9,11H2,1H3,(H,20,22)
• InChIKey: MSNADHPBLZLXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC传统名: 2-(methylamino)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• 别名: 2-(methylamino)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.894122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2817179
• LogD (pH = 7.4): 0.33717784
• Log P: 1.7526687
• 摩尔折射率: 95.9429 cm^3
• 极化性: 33.63376 Å^3
• 极化表面积: 66.91 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: 2.21
• LOG S: -3.25
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4