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

• ChemBase编号: 676752
• 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)c1cnc(C#N)cc1)NCc1cnccc1
• Canonical SMILES: N#Cc1ccc(cn1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H14N6/c20-9-15-4-3-14(12-23-15)17-8-18(25-19-16(17)5-7-22-19)24-11-13-2-1-6-21-10-13/h1-8,10,12H,11H2,(H2,22,24,25)
• InChIKey: JOTJAGACODBJPA-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}pyridine-2-carbonitrile
• IUPAC传统名: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-2-carbonitrile
• 别名: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.025678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9915833
• LogD (pH = 7.4): 2.4576764
• Log P: 2.4673333
• 摩尔折射率: 96.2321 cm^3
• 极化性: 37.571445 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: 1.62
• LOG S: -1.93
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4