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

• ChemBase编号: 819213
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cc1cc(c(=O)[nH]c1C)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H19N5O/c1-12-9-17(20(26)24-13(12)2)16-10-18(25-19-15(16)6-8-22-19)23-11-14-5-3-4-7-21-14/h3-10H,11H2,1-2H3,(H,24,26)(H2,22,23,25)
• InChIKey: WKDDDVTYBSSWBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.659656
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8980527
• LogD (pH = 7.4): 2.0324109
• Log P: 2.0344436
• 摩尔折射率: 103.9215 cm^3
• 极化性: 38.60735 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.96
• LOG S: -2.09
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4