5-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-2-methoxy-N-methylbenzamide

• ChemBase编号: 826670
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n(c2cc(C(=O)NC)c(cc2)OC)ccn1)c1cnc(nc1)N(C)C
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)n1ccnc1c1cnc(nc1)N(C)C
• InChI: InChI=1S/C18H20N6O2/c1-19-17(25)14-9-13(5-6-15(14)26-4)24-8-7-20-16(24)12-10-21-18(22-11-12)23(2)3/h5-11H,1-4H3,(H,19,25)
• InChIKey: ZJCFLXKYCRFFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-{2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl}-2-methoxy-N-methylbenzamide
• 别名: 5-{2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.225644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2701126
• LogD (pH = 7.4): 1.5360339
• Log P: 1.5411452
• 摩尔折射率: 120.5852 cm^3
• 极化性: 37.908134 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5