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

• ChemBase编号: 777385
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1ncc(C(=O)C)cc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ccc(cn1)C(=O)C)C1CCCC1
• InChI: InChI=1S/C21H24N4O3/c1-13(26)14-7-8-19(22-10-14)23-11-15-9-17-18(24-20(15)28-2)12-25(21(17)27)16-5-3-4-6-16/h7-10,16H,3-6,11-12H2,1-2H3,(H,22,23)
• InChIKey: ADUISZFUMMPFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.994071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6251391
• LogD (pH = 7.4): 1.8065053
• Log P: 1.809437
• 摩尔折射率: 107.361 cm^3
• 极化性: 39.80443 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: 2.28
• LOG S: -3.92
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6