2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 790997
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(Cc2[nH]c(nc2C)CC)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C20H28N6O/c1-3-18-22-13(2)17(23-18)12-25-7-9-26(10-8-25)20-15(19(21)27)11-14-5-4-6-16(14)24-20/h11H,3-10,12H2,1-2H3,(H2,21,27)(H,22,23)
• InChIKey: VBDYIXYYNVNGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.913139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6751223
• LogD (pH = 7.4): 1.3177513
• Log P: 1.5184112
• 摩尔折射率: 107.3331 cm^3
• 极化性: 39.832962 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5