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: 541724
• 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)CNc2nc(ncc2)C)CCC1)C
• Canonical SMILES: Cc1nccc(n1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H20N6O2S/c1-11-15-5-4-14(17-11)16-9-12-8-13-10-19(23(2,21)22)6-3-7-20(13)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,15,16,17)
• InChIKey: FSQOAVMCDBNYRJ-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-methylpyrimidin-4-amine
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methylpyrimidin-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}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.897848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3008457
• LogD (pH = 7.4): -0.4254023
• Log P: -0.3856409
• 摩尔折射率: 100.0366 cm^3
• 极化性: 33.538174 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: -0.11
• LOG S: -2.87
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3