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

• ChemBase编号: 838538
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)NC)cc1)NCc1ccncc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H19N5O/c1-22-21(27)16-4-2-15(3-5-16)18-12-19(26-20-17(18)8-11-24-20)25-13-14-6-9-23-10-7-14/h2-12H,13H2,1H3,(H,22,27)(H2,24,25,26)
• InChIKey: VYPRWKGEFPXXAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.582994
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8505801
• LogD (pH = 7.4): 2.5006995
• Log P: 2.5173755
• 摩尔折射率: 107.0145 cm^3
• 极化性: 41.297462 Å^3
• 极化表面积: 82.7 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: 1.78
• LOG S: -2.03
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5