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

• ChemBase编号: 825681
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2ncnc(c2)C)CCC1)C
• Canonical SMILES: Cc1ncnc(c1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O2S/c1-11-6-14(17-10-16-11)15-8-12-7-13-9-19(23(2,21)22)4-3-5-20(13)18-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,16,17)
• InChIKey: XSNGEKNIOHFOPC-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)-6-methylpyrimidin-4-amine
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidin-4-amine
• 别名: 6-methyl-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: 17.792065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6727275
• LogD (pH = 7.4): -1.0640596
• Log P: -1.0460879
• 摩尔折射率: 100.0037 cm^3
• 极化性: 33.536827 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: 0.07
• LOG S: -3.02
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3