N,N-dimethyl-2-(2-methylquinazolin-4-yl)aniline

• ChemBase编号: 757680
• 分子式: C17H17N3
• 平均质量: 263.33698
• 单一同位素质量: 263.14224756
• SMILES: c1(c2c(N(C)C)cccc2)nc(nc2c1cccc2)C
• Canonical SMILES: Cc1nc2ccccc2c(n1)c1ccccc1N(C)C
• InChI: InChI=1S/C17H17N3/c1-12-18-15-10-6-4-8-13(15)17(19-12)14-9-5-7-11-16(14)20(2)3/h4-11H,1-3H3
• InChIKey: LHANEXXIYOCUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(2-methylquinazolin-4-yl)aniline
• IUPAC传统名: N,N-dimethyl-2-(2-methylquinazolin-4-yl)aniline
• 别名: N,N-dimethyl-2-(2-methylquinazolin-4-yl)aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1547017
• LogD (pH = 7.4): 4.1887264
• Log P: 4.1891775
• 摩尔折射率: 82.6177 cm^3
• 极化性: 33.767445 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.79
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2