6-cyclopentyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 334009
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c12C(=O)N(Cc1nc(c(C(=O)Nc1n3c(nc1)CCCC3)c2)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1C(=O)Nc1cnc2n1CCCC2)C1CCCC1
• InChI: InChI=1S/C21H25N5O3/c1-29-20-15(19(27)24-18-11-22-17-8-4-5-9-25(17)18)10-14-16(23-20)12-26(21(14)28)13-6-2-3-7-13/h10-11,13H,2-9,12H2,1H3,(H,24,27)
• InChIKey: CAAJZUUUDYQNCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 6-cyclopentyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
• 别名: 6-cyclopentyl-2-methoxy-5-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.248014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0956264
• LogD (pH = 7.4): 1.7295916
• Log P: 1.7587713
• 摩尔折射率: 108.5705 cm^3
• 极化性: 40.33588 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.0
• LOG S: -3.79
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4