N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-methoxypyridine-2-carboxamide

• ChemBase编号: 565817
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1ncccc1OC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ncccc1OC)C1CCCC1
• InChI: InChI=1S/C21H24N4O4/c1-28-17-8-5-9-22-18(17)19(26)23-11-13-10-15-16(24-20(13)29-2)12-25(21(15)27)14-6-3-4-7-14/h5,8-10,14H,3-4,6-7,11-12H2,1-2H3,(H,23,26)
• InChIKey: YOBUJFOWXCEDLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4870285
• LogD (pH = 7.4): 1.4870486
• Log P: 1.4870492
• 摩尔折射率: 106.5172 cm^3
• 极化性: 40.32173 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.47
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6