5,6-dimethyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 352650
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H15N3O/c1-9-8-13(15(19)17-10(9)2)11-4-6-16-14-12(11)5-7-18(14)3/h4-8H,1-3H3,(H,17,19)
• InChIKey: ZWKGYAVUVRUWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.660304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5993917
• LogD (pH = 7.4): 1.6025496
• Log P: 1.6026114
• 摩尔折射率: 76.3774 cm^3
• 极化性: 28.700098 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.44
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 1