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

• ChemBase编号: 748819
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12n(nc(c1)CNc1c(C#N)ccc(n1)C)CCCN(C2)C(=O)C
• Canonical SMILES: N#Cc1ccc(nc1NCc1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C17H20N6O/c1-12-4-5-14(9-18)17(20-12)19-10-15-8-16-11-22(13(2)24)6-3-7-23(16)21-15/h4-5,8H,3,6-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: VOEAUDJRUVCFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-acetyl-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-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-6-methylpyridine-3-carbonitrile
• 别名: 2-{[(5-acetyl-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): 0.014258209
• LogD (pH = 7.4): 0.020724416
• Log P: 0.020807493
• 摩尔折射率: 103.3031 cm^3
• 极化性: 33.95136 Å^3
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.35
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 3