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

• ChemBase编号: 557445
• 分子式: C19H14N6
• 平均质量: 326.35466
• 单一同位素质量: 326.12799448
• SMILES: c12nc(cc(c1cc[nH]2)c1nccc(C#N)c1)NCc1cnccc1
• Canonical SMILES: N#Cc1ccnc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H14N6/c20-10-13-3-6-22-17(8-13)16-9-18(25-19-15(16)4-7-23-19)24-12-14-2-1-5-21-11-14/h1-9,11H,12H2,(H2,23,24,25)
• InChIKey: JSCADZTZAFIYLB-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}pyridine-4-carbonitrile
• IUPAC传统名: 2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carbonitrile
• 别名: 2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.840031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2576835
• LogD (pH = 7.4): 2.464273
• Log P: 2.4673333
• 摩尔折射率: 96.2321 cm^3
• 极化性: 37.57039 Å^3
• 极化表面积: 90.28 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: 2
• Log P: 2.22
• LOG S: -2.44
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4