6-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 433539
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1nccc(c1)C)C1CC1
• Canonical SMILES: Cc1ccnc(c1)C(N1Cc2c(C1=O)cccn2)C1CC1
• InChI: InChI=1S/C17H17N3O/c1-11-6-8-19-14(9-11)16(12-4-5-12)20-10-15-13(17(20)21)3-2-7-18-15/h2-3,6-9,12,16H,4-5,10H2,1H3
• InChIKey: FHTLXUMIKLZSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[cyclopropyl(4-methylpyridin-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[cyclopropyl(4-methylpyridin-2-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[cyclopropyl(4-methylpyridin-2-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.949232
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9051025
• LogD (pH = 7.4): 1.9794515
• Log P: 1.9804926
• 摩尔折射率: 79.4673 cm^3
• 极化性: 30.464045 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.09
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3