N-methyl-N-[2-(2-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-imidazol-1-yl)ethyl]methanesulfonamide

• ChemBase编号: 669282
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: S(=O)(=O)(N(CCn1c(c2cnc(nc2)NC(C)C)ncc1)C)C
• Canonical SMILES: CC(Nc1ncc(cn1)c1nccn1CCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H22N6O2S/c1-11(2)18-14-16-9-12(10-17-14)13-15-5-6-20(13)8-7-19(3)23(4,21)22/h5-6,9-11H,7-8H2,1-4H3,(H,16,17,18)
• InChIKey: CQSSCYSJRLFRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-imidazol-1-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-(2-{2-[2-(isopropylamino)pyrimidin-5-yl]imidazol-1-yl}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{2-[2-(isopropylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.267879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5772124
• LogD (pH = 7.4): -0.16520935
• Log P: -0.15476345
• 摩尔折射率: 100.8739 cm^3
• 极化性: 34.993587 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.23
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6