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

• ChemBase编号: 714643
• 分子式: C20H15N5
• 平均质量: 325.3666
• 单一同位素质量: 325.13274551
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C#N)cc1)NCc1ccncc1
• Canonical SMILES: N#Cc1ccc(cc1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H15N5/c21-12-14-1-3-16(4-2-14)18-11-19(25-20-17(18)7-10-23-20)24-13-15-5-8-22-9-6-15/h1-11H,13H2,(H2,23,24,25)
• InChIKey: KBNLJXMICWBASU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0466585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5774868
• LogD (pH = 7.4): 3.279484
• Log P: 3.2991552
• 摩尔折射率: 98.761 cm^3
• 极化性: 38.49365 Å^3
• 极化表面积: 77.39 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.72
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4