(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methanamine

• ChemBase编号: 306646
• 分子式: C10H15N3
• 平均质量: 177.2462
• 单一同位素质量: 177.1265975
• SMILES: n1c2c(c(nc1CN)C)CCCC2
• Canonical SMILES: NCc1nc2CCCCc2c(n1)C
• InChI: InChI=1S/C10H15N3/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7/h2-6,11H2,1H3
• InChIKey: MDBOUHXUPNVKKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 936940-73-7
• MDL号: MFCD09864231

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0736412
• LogD (pH = 7.4): 0.6266777
• Log P: 1.145267
• 摩尔折射率: 52.3563 cm^3
• 极化性: 20.148714 Å^3
• 极化表面积: 51.8 Å^2