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

• ChemBase编号: 698606
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cc(ncc1)CC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccnc(c1)CC)C1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-3-16-10-14(8-9-23-16)20(27)24-12-15-11-18-19(25-21(15)29-2)13-26(22(18)28)17-6-4-5-7-17/h8-11,17H,3-7,12-13H2,1-2H3,(H,24,27)
• InChIKey: SRXNIRSNGBRUNS-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)-2-ethylpyridine-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-ethylpyridine-4-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0798564
• LogD (pH = 7.4): 2.0906367
• Log P: 2.0907762
• 摩尔折射率: 109.6444 cm^3
• 极化性: 41.369 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.94
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6