6-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase编号: 648608
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12n(nc(c1)CNc1ncc(C#N)cc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(nc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H26N6/c21-12-16-7-8-20(22-13-16)23-14-17-11-19-15-25(9-4-10-26(19)24-17)18-5-2-1-3-6-18/h7-8,11,13,18H,1-6,9-10,14-15H2,(H,22,23)
• InChIKey: CALBZQJZYPUZKH-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-3-carbonitrile
• IUPAC传统名: 6-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-3-carbonitrile
• 别名: 6-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}nicotinonitrile

理论计算性质

Provided by Chembridge

• Log P: 2.85
• LOG S: -3.45
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 115.4546 cm^3
• 极化性: 39.042645 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
• Acid pKa: 18.19147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12565382
• LogD (pH = 7.4): 1.648199
• Log P: 2.4618134