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

• ChemBase编号: 524177
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12n(nc(c1)CNc1c(C#N)ccc(n1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(nc1NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C21H28N6/c1-16-8-9-17(13-22)21(24-16)23-14-18-12-20-15-26(10-5-11-27(20)25-18)19-6-3-2-4-7-19/h8-9,12,19H,2-7,10-11,14-15H2,1H3,(H,23,24)
• InChIKey: BQMQEQUXRPEAHS-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]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-6-methylpyridine-3-carbonitrile
• 别名: 2-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.162813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7888416E-4
• LogD (pH = 7.4): 1.7794944
• Log P: 2.5931838
• 摩尔折射率: 120.0461 cm^3
• 极化性: 40.809784 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: 3.15
• LOG S: -3.81
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 4