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

• ChemBase编号: 702325
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1ncccc1O
• Canonical SMILES: Oc1cccnc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H15N5O/c24-15-4-2-7-20-17(15)14-9-16(23-18-13(14)5-8-21-18)22-11-12-3-1-6-19-10-12/h1-10,24H,11H2,(H2,21,22,23)
• InChIKey: YCZQMRLCNZOJRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.025579
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1169465
• LogD (pH = 7.4): 2.2945292
• Log P: 2.3076718
• 摩尔折射率: 92.4914 cm^3
• 极化性: 36.334873 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.51
• LOG S: -1.5
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4