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

• ChemBase编号: 573361
• 分子式: C14H20N6O2S2
• 平均质量: 368.4776
• 单一同位素质量: 368.10891591
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(ncc2)SC)CCC1)C
• Canonical SMILES: CSc1nccc(n1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O2S2/c1-23-14-15-5-4-13(17-14)16-9-11-8-12-10-19(24(2,21)22)6-3-7-20(12)18-11/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,15,16,17)
• InChIKey: JAFWPAXQDJSQRU-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-(methylsulfanyl)pyrimidin-4-amine
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(methylthio)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.426538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21301085
• LogD (pH = 7.4): 0.12275178
• Log P: 0.12954518
• 摩尔折射率: 108.1171 cm^3
• 极化性: 36.691658 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: 0.95
• LOG S: -2.7
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4