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

• ChemBase编号: 489085
• 分子式: C20H14N8
• 平均质量: 366.37876
• 单一同位素质量: 366.13414249
• SMILES: c12n(ncc2C#N)cc(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)cn1
• Canonical SMILES: N#Cc1cnn2c1ncc(c2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H14N8/c21-7-14-11-26-28-12-15(10-25-20(14)28)17-6-18(27-19-16(17)3-5-23-19)24-9-13-2-1-4-22-8-13/h1-6,8,10-12H,9H2,(H2,23,24,27)
• InChIKey: ITJLQQIUBCULFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6431537
• LogD (pH = 7.4): 1.9732319
• Log P: 1.9788822
• 摩尔折射率: 116.4766 cm^3
• 极化性: 40.50271 Å^3
• 极化表面积: 107.58 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.4
• 极化表面积: 107.58 Å^2
• 可自由旋转的化学键: 4