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

• ChemBase编号: 581634
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(N(C)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(N(C)C)C)C1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-12(22(2)3)17(24)20-10-13-9-15-16(21-18(13)26-4)11-23(19(15)25)14-7-5-6-8-14/h9,12,14H,5-8,10-11H2,1-4H3,(H,20,24)
• InChIKey: JZCMFUMZFMVGPF-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-(dimethylamino)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(dimethylamino)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(dimethylamino)propanamide

理论计算性质

JChem

• Acid pKa: 13.941514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1990991
• LogD (pH = 7.4): 0.53280365
• Log P: 1.0826309
• 摩尔折射率: 99.8353 cm^3
• 极化性: 38.17594 Å^3
• 极化表面积: 74.77 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: 0.9
• LOG S: -2.6
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6