N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 667057
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)16(11-23-9-8-20-12-23)22-17(24)14-10-13-6-5-7-15(13)21-18(14)25-4/h8-10,12,16H,5-7,11H2,1-4H3,(H,22,24)
• InChIKey: LYOHQTHRBTXMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.516127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2052846
• LogD (pH = 7.4): 2.6701925
• Log P: 2.7372756
• 摩尔折射率: 96.8633 cm^3
• 极化性: 36.89262 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6