N-[(5-{4-[ethyl(methyl)amino]pyrimidin-2-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide

• ChemBase编号: 477804
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: n1c(N2Cc3n(nc(c3)CNS(=O)(=O)C)CCC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C16H25N7O2S/c1-4-21(2)15-6-7-17-16(19-15)22-8-5-9-23-14(12-22)10-13(20-23)11-18-26(3,24)25/h6-7,10,18H,4-5,8-9,11-12H2,1-3H3
• InChIKey: KTFMQDIBGQRNEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.192725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.76938856
• LogD (pH = 7.4): 0.26414943
• Log P: 0.37776953
• 摩尔折射率: 113.8735 cm^3
• 极化性: 38.35366 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5