5H,6H,7H-cyclopenta[b]pyridin-3-ylmethanamine

• ChemBase编号: 310433
• 分子式: C9H12N2
• 平均质量: 148.20498
• 单一同位素质量: 148.10004839
• SMILES: n1c2c(cc(c1)CN)CCC2
• Canonical SMILES: NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C9H12N2/c10-5-7-4-8-2-1-3-9(8)11-6-7/h4,6H,1-3,5,10H2
• InChIKey: DYDVLUHYJPUDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5H,6H,7H-cyclopenta[b]pyridin-3-ylmethanamine
• IUPAC传统名: 5H,6H,7H-cyclopenta[b]pyridin-3-ylmethanamine
• 别名: (6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)amine

登记号

• CAS号: 115248-30-1
• MDL号: MFCD03447593

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.2079666
• LogD (pH = 7.4): -1.0607295
• Log P: 0.7629433
• 摩尔折射率: 44.8319 cm^3
• 极化性: 17.44406 Å^3
• 极化表面积: 38.91 Å^2