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

• ChemBase编号: 519927
• 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)c1nc(CO)ccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccc(n1)CO)C1CCCC1
• InChI: InChI=1S/C21H24N4O4/c1-29-20-13(10-22-19(27)17-8-4-5-14(12-26)23-17)9-16-18(24-20)11-25(21(16)28)15-6-2-3-7-15/h4-5,8-9,15,26H,2-3,6-7,10-12H2,1H3,(H,22,27)
• InChIKey: KFUSGDMFDZBIMI-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)-6-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-(hydroxymethyl)pyridine-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-(hydroxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6498995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.95883393
• LogD (pH = 7.4): 0.9588423
• Log P: 0.95884264
• 摩尔折射率: 106.3477 cm^3
• 极化性: 40.25929 Å^3
• 极化表面积: 104.65 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: 2
• Log P: 0.18
• LOG S: -3.55
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6