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

• ChemBase编号: 690474
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2cc([nH]c2cc1)CO)NCc1cnccc1
• Canonical SMILES: OCc1[nH]c2c(c1)cc(cc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H19N5O/c28-13-17-9-16-8-15(3-4-20(16)26-17)19-10-21(27-22-18(19)5-7-24-22)25-12-14-2-1-6-23-11-14/h1-11,26,28H,12-13H2,(H2,24,25,27)
• InChIKey: INTCSCVVRFYYCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.469543
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0000055
• LogD (pH = 7.4): 2.6748059
• Log P: 2.6944726
• 摩尔折射率: 110.8193 cm^3
• 极化性: 44.35111 Å^3
• 极化表面积: 89.62 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: 4
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5