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

• ChemBase编号: 534935
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(c2c3c(nc(c2)NCc2ccncc2)[nH]cc3)ccc1OC)C(=O)N
• Canonical SMILES: COc1ccc(cc1C(=O)N)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H19N5O2/c1-28-18-3-2-14(10-17(18)20(22)27)16-11-19(26-21-15(16)6-9-24-21)25-12-13-4-7-23-8-5-13/h2-11H,12H2,1H3,(H2,22,27)(H2,24,25,26)
• InChIKey: APWCMJXMRZSZQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667965
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3456012
• LogD (pH = 7.4): 2.1119134
• Log P: 2.1360283
• 摩尔折射率: 108.581 cm^3
• 极化性: 41.94882 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.8
• LOG S: -2.16
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 6