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

• ChemBase编号: 769423
• 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)CNC(=O)c1cnc(cc1)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc(nc1)N)C1CCCC1
• InChI: InChI=1S/C20H23N5O3/c1-28-19-13(10-23-18(26)12-6-7-17(21)22-9-12)8-15-16(24-19)11-25(20(15)27)14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H2,21,22)(H,23,26)
• InChIKey: KNTBVTCABILXIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8359414
• LogD (pH = 7.4): 1.0213872
• Log P: 1.0244018
• 摩尔折射率: 105.4399 cm^3
• 极化性: 38.928112 Å^3
• 极化表面积: 110.44 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5