N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 447769
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H20N4O2/c1-23-17-12(9-11-5-4-6-13(11)19-17)16(22)20-15-10-18-14-7-2-3-8-21(14)15/h9-10H,2-8H2,1H3,(H,20,22)
• InChIKey: BXTRRZJJTWUAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.58339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4914435
• LogD (pH = 7.4): 2.126581
• Log P: 2.1549795
• 摩尔折射率: 87.7105 cm^3
• 极化性: 32.521786 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.57
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3