6-methyl-1-(3-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 746123
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: C1(=O)N(Cc2c1cccn2)CCCn1c(=O)cccc1C
• Canonical SMILES: O=C1N(CCCn2c(C)cccc2=O)Cc2c1cccn2
• InChI: InChI=1S/C16H17N3O2/c1-12-5-2-7-15(20)19(12)10-4-9-18-11-14-13(16(18)21)6-3-8-17-14/h2-3,5-8H,4,9-11H2,1H3
• InChIKey: JHWLBHZSUUVNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(3-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}propyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(3-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}propyl)pyridin-2-one
• 别名: 6-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.986083
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2167215
• LogD (pH = 7.4): 0.21730295
• Log P: 0.21731047
• 摩尔折射率: 82.4628 cm^3
• 极化性: 29.951012 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.72
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4