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

• ChemBase编号: 566810
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(ncc2CCC)C)CCC1)C
• Canonical SMILES: CCCc1cnc(nc1NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N6O2S/c1-4-6-14-10-18-13(2)20-17(14)19-11-15-9-16-12-22(26(3,24)25)7-5-8-23(16)21-15/h9-10H,4-8,11-12H2,1-3H3,(H,18,19,20)
• InChIKey: WDKPIDVRLQRNJO-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)-2-methyl-5-propylpyrimidin-4-amine
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-5-propylpyrimidin-4-amine
• 别名: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.320711
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24706642
• LogD (pH = 7.4): 0.9320486
• Log P: 0.9546444
• 摩尔折射率: 114.2798 cm^3
• 极化性: 38.958965 Å^3
• 极化表面积: 93.01 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: 1.42
• LOG S: -3.17
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5