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

• ChemBase编号: 562335
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2c(c(cc(n2)C)C)C#N)CCC1)C
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cc2n(n1)CCCN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C17H22N6O2S/c1-12-7-13(2)20-17(16(12)9-18)19-10-14-8-15-11-22(26(3,24)25)5-4-6-23(15)21-14/h7-8H,4-6,10-11H2,1-3H3,(H,19,20)
• InChIKey: VHTNOJSUNJDHFT-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]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-({[5-(methylsulfonyl)-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: 16.281408
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.031317074
• LogD (pH = 7.4): 0.02844868
• Log P: 0.029267695
• 摩尔折射率: 111.9453 cm^3
• 极化性: 38.00968 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: 1.17
• LOG S: -3.19
• 极化表面积: 103.91 Å^2
• 可自由旋转的化学键: 3