2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethan-1-amine

• ChemBase编号: 306649
• 分子式: C11H17N3
• 平均质量: 191.27278
• 单一同位素质量: 191.14224756
• SMILES: n1c(nc(c2c1CCCC2)C)CCN
• Canonical SMILES: NCCc1nc2CCCCc2c(n1)C
• InChI: InChI=1S/C11H17N3/c1-8-9-4-2-3-5-10(9)14-11(13-8)6-7-12/h2-7,12H2,1H3
• InChIKey: AAJGKNIYTPCGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine
• 别名: 2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine

登记号

• MDL号: MFCD09055204

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8030987
• LogD (pH = 7.4): -0.6841062
• Log P: 1.3360474
• 摩尔折射率: 57.0557 cm^3
• 极化性: 21.915823 Å^3
• 极化表面积: 51.8 Å^2