4-chloro-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 309569
• 分子式: C8H9ClN2
• 平均质量: 168.62346
• 单一同位素质量: 168.04542598
• SMILES: n1c(c2c(nc1C)CCC2)Cl
• Canonical SMILES: Cc1nc(Cl)c2c(n1)CCC2
• InChI: InChI=1S/C8H9ClN2/c1-5-10-7-4-2-3-6(7)8(9)11-5/h2-4H2,1H3
• InChIKey: LAXXXFLVHDQNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 4-chloro-2-methyl-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 4-chloro-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

登记号

• CAS号: 118802-40-7
• MDL号: MFCD14648013

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2906704
• LogD (pH = 7.4): 2.291372
• Log P: 2.291381
• 摩尔折射率: 45.6702 cm^3
• 极化性: 16.896357 Å^3
• 极化表面积: 25.78 Å^2