5-methoxy-1,3-dimethyl-6-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 355412
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(=O)n(c2c(n1C)cc(n1c(c3nc(ncc3)C(C)C)ncc1)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1n1ccnc1c1ccnc(n1)C(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H22N6O2/c1-12(2)18-21-7-6-13(23-18)19-22-8-9-26(19)16-10-14-15(11-17(16)28-5)25(4)20(27)24(14)3/h6-12H,1-5H3
• InChIKey: DYNLBMIMERZRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,3-dimethyl-6-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]-6-methoxy-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]-6-methoxy-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4915874
• LogD (pH = 7.4): 3.4924817
• Log P: 3.4924932
• 摩尔折射率: 125.8579 cm^3
• 极化性: 40.982635 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.93
• 极化表面积: 79.76 Å^2
• 可自由旋转的化学键: 4