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

• ChemBase编号: 834484
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(C(=O)N)cccn1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncccc1C(=O)N)C1CCCC1
• InChI: InChI=1S/C20H23N5O3/c1-28-19-12(10-23-18-14(17(21)26)7-4-8-22-18)9-15-16(24-19)11-25(20(15)27)13-5-2-3-6-13/h4,7-9,13H,2-3,5-6,10-11H2,1H3,(H2,21,26)(H,22,23)
• InChIKey: NBIFJORRBJMELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• IUPAC传统名: 2-[({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• 别名: 2-{[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.5748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.556968
• LogD (pH = 7.4): 1.7492741
• Log P: 1.7524297
• 摩尔折射率: 106.0366 cm^3
• 极化性: 38.929295 Å^3
• 极化表面积: 110.44 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: 2
• Log P: 2.11
• LOG S: -3.78
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6