4-(2-methyl-1H-imidazol-1-yl)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 436280
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H24N6O2/c1-12-20-8-11-24(12)18(16(25)26)6-9-23(10-7-18)17-21-14-5-3-4-13(14)15(19-2)22-17/h8,11H,3-7,9-10H2,1-2H3,(H,25,26)(H,19,21,22)
• InChIKey: YOPCTTWKOZLPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3148563
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.308871
• LogD (pH = 7.4): -0.31149086
• Log P: -0.35230905
• 摩尔折射率: 99.9992 cm^3
• 极化性: 36.351963 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.9
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4