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

• ChemBase编号: 784766
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c12n(nc(c1)CNc1c(c(cc(n1)C)C)C#N)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cc2n(n1)CCCN(C2)C1CCCCC1)C
• InChI: InChI=1S/C22H30N6/c1-16-11-17(2)25-22(21(16)13-23)24-14-18-12-20-15-27(9-6-10-28(20)26-18)19-7-4-3-5-8-19/h11-12,19H,3-10,14-15H2,1-2H3,(H,24,25)
• InChIKey: HKTPSRRYNCUYDS-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]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.28141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45921102
• LogD (pH = 7.4): 2.2921798
• Log P: 3.106605
• 摩尔折射率: 125.0873 cm^3
• 极化性: 42.574314 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: 3.61
• LOG S: -4.3
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 4