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

• ChemBase编号: 715493
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12n(nc(c1)CNc1c(C#N)cccn1)CCCN(C2)CC(C)C
• Canonical SMILES: N#Cc1cccnc1NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C18H24N6/c1-14(2)12-23-7-4-8-24-17(13-23)9-16(22-24)11-21-18-15(10-19)5-3-6-20-18/h3,5-6,9,14H,4,7-8,11-13H2,1-2H3,(H,20,21)
• InChIKey: HMFXYYOIXXFZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-({[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)pyridine-3-carbonitrile
• 别名: 2-{[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.011818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95922256
• LogD (pH = 7.4): 0.795397
• Log P: 1.9068462
• 摩尔折射率: 108.1846 cm^3
• 极化性: 36.08975 Å^3
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.56
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 5