N-methyl-N-(2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl)methanesulfonamide

• ChemBase编号: 360643
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: S(=O)(=O)(N(CCn1c(c2nc(ncc2)C(C)C)ncc1)C)C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1CCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H21N5O2S/c1-11(2)13-15-6-5-12(17-13)14-16-7-8-19(14)10-9-18(3)22(4,20)21/h5-8,11H,9-10H2,1-4H3
• InChIKey: MFNGTORCLWIIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-{2-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.199304
• LogD (pH = 7.4): 1.2011467
• Log P: 1.2011702
• 摩尔折射率: 95.0205 cm^3
• 极化性: 33.772602 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.55
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5