2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethan-1-amine

• ChemBase编号: 306645
• 分子式: C10H15N3
• 平均质量: 177.2462
• 单一同位素质量: 177.1265975
• SMILES: n1c(nc(c2c1CCC2)C)CCN
• Canonical SMILES: NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C10H15N3/c1-7-8-3-2-4-9(8)13-10(12-7)5-6-11/h2-6,11H2,1H3
• InChIKey: TYKMYROQWMRDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethan-1-amine
• IUPAC传统名: 2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethanamine
• 别名: 2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethanamine

登记号

• MDL号: MFCD09055203

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.223318
• LogD (pH = 7.4): -1.1042377
• Log P: 0.91580814
• 摩尔折射率: 52.4547 cm^3
• 极化性: 20.072744 Å^3
• 极化表面积: 51.8 Å^2