N4-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 707035
• 分子式: C14H21N7O2S
• 平均质量: 351.42724
• 单一同位素质量: 351.14774395
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(nc(c2)C)N)CCC1)C
• Canonical SMILES: Cc1cc(NCc2nn3c(c2)CN(CCC3)S(=O)(=O)C)nc(n1)N
• InChI: InChI=1S/C14H21N7O2S/c1-10-6-13(18-14(15)17-10)16-8-11-7-12-9-20(24(2,22)23)4-3-5-21(12)19-11/h6-7H,3-5,8-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: GVYURTNFHCESRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.013744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.050793
• LogD (pH = 7.4): -1.9535669
• Log P: -1.1962278
• 摩尔折射率: 104.6501 cm^3
• 极化性: 34.697475 Å^3
• 极化表面积: 119.03 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: 2
• Log P: 0.18
• LOG S: -3.23
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 3