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

• ChemBase编号: 350358
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12n(nc(c1)CNc1nc(C#N)ccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1cccc(n1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H26N6/c21-13-16-6-4-9-20(23-16)22-14-17-12-19-15-25(10-5-11-26(19)24-17)18-7-2-1-3-8-18/h4,6,9,12,18H,1-3,5,7-8,10-11,14-15H2,(H,22,23)
• InChIKey: JKTSWFQIRAXFDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.27223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26040646
• LogD (pH = 7.4): 2.034052
• Log P: 2.8476639
• 摩尔折射率: 115.0826 cm^3
• 极化性: 39.0487 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: 3.03
• LOG S: -3.6
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 4