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

• ChemBase编号: 502847
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2nc([nH]c2cc1)CO)NCc1ccncc1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H18N6O/c28-12-20-25-17-2-1-14(9-18(17)26-20)16-10-19(27-21-15(16)5-8-23-21)24-11-13-3-6-22-7-4-13/h1-10,28H,11-12H2,(H,25,26)(H2,23,24,27)
• InChIKey: QBJPIMZFSIBBQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.08874
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.3035318
• LogD (pH = 7.4): 2.0166965
• Log P: 2.035134
• 摩尔折射率: 108.0928 cm^3
• 极化性: 43.427727 Å^3
• 极化表面积: 102.51 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: 4
• 质子供体: 4
• Log P: 1.7
• LOG S: -3.16
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5