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

• ChemBase编号: 791564
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1ncc(nc1)O)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cnc(cn1)O)C1CCCC1
• InChI: InChI=1S/C19H21N5O4/c1-28-18-11(7-22-17(26)14-8-21-16(25)9-20-14)6-13-15(23-18)10-24(19(13)27)12-4-2-3-5-12/h6,8-9,12H,2-5,7,10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: MYDOJEFXNQCMSU-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)-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-hydroxypyrazine-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708558
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.71791184
• LogD (pH = 7.4): 0.7158426
• Log P: 0.7179403
• 摩尔折射率: 100.1915 cm^3
• 极化性: 37.571922 Å^3
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.54
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 5