4-methyl-3-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase编号: 424275
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c2cc(C(=O)N)ccc2C)c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: NC(=O)c1ccc(c(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H19N5O/c1-13-4-5-15(20(22)27)9-17(13)18-10-19(26-21-16(18)6-8-24-21)25-12-14-3-2-7-23-11-14/h2-11H,12H2,1H3,(H2,22,27)(H2,24,25,26)
• InChIKey: GEPVINGVRQOZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.635883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1160607
• LogD (pH = 7.4): 2.7876592
• Log P: 2.8071208
• 摩尔折射率: 107.159 cm^3
• 极化性: 41.21753 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.23
• LOG S: -2.41
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5