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

• ChemBase编号: 585170
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(nc(c2)CC)C)CCC1)C
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)S(=O)(=O)C)nc(n1)C
• InChI: InChI=1S/C16H24N6O2S/c1-4-13-9-16(19-12(2)18-13)17-10-14-8-15-11-21(25(3,23)24)6-5-7-22(15)20-14/h8-9H,4-7,10-11H2,1-3H3,(H,17,18,19)
• InChIKey: XLKGGOCXXADYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylpyrimidin-4-amine
• 别名: 6-ethyl-2-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: 18.081978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9370492
• LogD (pH = 7.4): 0.3426613
• Log P: 0.46405688
• 摩尔折射率: 109.255 cm^3
• 极化性: 37.12497 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4