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

• ChemBase编号: 560924
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(cc(n2)C)C)CCC1)C
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O2S/c1-11-7-12(2)18-15(17-11)16-9-13-8-14-10-20(24(3,22)23)5-4-6-21(14)19-13/h7-8H,4-6,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: KEMQIRHIKDGFLZ-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)-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,6-dimethylpyrimidin-2-amine
• 别名: 4,6-dimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.174238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98262227
• LogD (pH = 7.4): -0.8326895
• Log P: -0.83038914
• 摩尔折射率: 104.2277 cm^3
• 极化性: 35.296604 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: 0.45
• LOG S: -2.14
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3