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

• ChemBase编号: 669140
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nccc(C#N)c2)CCC1)C
• Canonical SMILES: N#Cc1ccnc(c1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H18N6O2S/c1-24(22,23)20-5-2-6-21-14(11-20)8-13(19-21)10-18-15-7-12(9-16)3-4-17-15/h3-4,7-8H,2,5-6,10-11H2,1H3,(H,17,18)
• InChIKey: FVNKOWXBJRPWQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.029934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61581105
• LogD (pH = 7.4): -0.61552745
• Log P: -0.6155239
• 摩尔折射率: 102.3126 cm^3
• 极化性: 34.49264 Å^3
• 极化表面积: 103.91 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.41
• 极化表面积: 103.91 Å^2
• 可自由旋转的化学键: 3