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

• ChemBase编号: 747877
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1c([nH]c2c1cc(c1c3c(nc(c1)NCc1cnccc1)[nH]cc3)cc2)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2)O
• InChI: InChI=1S/C22H20N6O/c1-13(29)21-26-18-5-4-15(9-19(18)27-21)17-10-20(28-22-16(17)6-8-24-22)25-12-14-3-2-7-23-11-14/h2-11,13,29H,12H2,1H3,(H,26,27)(H2,24,25,28)
• InChIKey: KUEOPWBYYQVACQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.016666
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.9165177
• LogD (pH = 7.4): 2.586184
• Log P: 2.6038983
• 摩尔折射率: 112.5867 cm^3
• 极化性: 45.27442 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: 2.04
• LOG S: -3.56
• 极化表面积: 102.51 Å^2
• 可自由旋转的化学键: 5