2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-4-carbonitrile

• ChemBase编号: 746260
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12n(nc(c1)CNc1nccc(C#N)c1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccnc(c1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H26N6/c21-13-16-7-8-22-20(11-16)23-14-17-12-19-15-25(9-4-10-26(19)24-17)18-5-2-1-3-6-18/h7-8,11-12,18H,1-6,9-10,14-15H2,(H,22,23)
• InChIKey: WPBOGJBWXBKGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-4-carbonitrile
• IUPAC传统名: 2-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-4-carbonitrile
• 别名: 2-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.029934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12528785
• LogD (pH = 7.4): 1.6482035
• Log P: 2.4618134
• 摩尔折射率: 115.4546 cm^3
• 极化性: 39.0426 Å^3
• 极化表面积: 69.77 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: 1
• Log P: 2.92
• LOG S: -3.51
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 4