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

• ChemBase编号: 719108
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCCN(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCCN(C)C)C1CCCC1
• InChI: InChI=1S/C20H30N4O3/c1-23(2)10-6-9-18(25)21-12-14-11-16-17(22-19(14)27-3)13-24(20(16)26)15-7-4-5-8-15/h11,15H,4-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: PXVNXXLQPDQTPE-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-(dimethylamino)butanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-(dimethylamino)butanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-(dimethylamino)butanamide

理论计算性质

JChem

• Acid pKa: 13.97215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3736932
• LogD (pH = 7.4): -1.1881773
• Log P: 1.0395406
• 摩尔折射率: 104.7958 cm^3
• 极化性: 40.012524 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8