5-methanesulfonyl-2-methyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine

• ChemBase编号: 732260
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: n12c(nnc1CCN(c1c(S(=O)(=O)C)cnc(n1)C)CC2)C(C)C
• Canonical SMILES: Cc1ncc(c(n1)N1CCc2n(CC1)c(nn2)C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O2S/c1-10(2)14-19-18-13-5-6-20(7-8-21(13)14)15-12(24(4,22)23)9-16-11(3)17-15/h9-10H,5-8H2,1-4H3
• InChIKey: BARJSVGEBAUKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidine
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-5-methanesulfonyl-2-methylpyrimidine
• 别名: 3-isopropyl-7-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 19.544785
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5391863
• LogD (pH = 7.4): 0.54120183
• Log P: 0.5412275
• 摩尔折射率: 94.4722 cm^3
• 极化性: 34.959026 Å^3
• 极化表面积: 93.87 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: 6
• 质子供体: 0
• Log P: -0.96
• LOG S: -3.78
• 极化表面积: 93.87 Å^2
• 可自由旋转的化学键: 3