N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 474245
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1[nH]cc(c1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1[nH]cc(c1)C)C1CCCC1
• InChI: InChI=1S/C20H24N4O3/c1-12-7-16(21-9-12)18(25)22-10-13-8-15-17(23-19(13)27-2)11-24(20(15)26)14-5-3-4-6-14/h7-9,14,21H,3-6,10-11H2,1-2H3,(H,22,25)
• InChIKey: DZKRQSMNUVSUNP-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)-4-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methyl-1H-pyrrole-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9205475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9898472
• LogD (pH = 7.4): 1.9898491
• Log P: 1.9898492
• 摩尔折射率: 102.2604 cm^3
• 极化性: 38.147697 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5