N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 372147
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2c(c(ncn2)C)C)CCC1)C
• Canonical SMILES: Cc1ncnc(c1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O2S/c1-11-12(2)17-10-18-15(11)16-8-13-7-14-9-20(24(3,22)23)5-4-6-21(14)19-13/h7,10H,4-6,8-9H2,1-3H3,(H,16,17,18)
• InChIKey: VOXXGIVGCBKQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5,6-dimethylpyrimidin-4-amine
• 别名: 5,6-dimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.38659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.048522
• LogD (pH = 7.4): -0.54527736
• Log P: -0.53266644
• 摩尔折射率: 105.0449 cm^3
• 极化性: 35.29424 Å^3
• 极化表面积: 93.01 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: 0.53
• LOG S: -2.21
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3