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

• ChemBase编号: 783295
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(=O)n(c2c(n1C)cc(n1c(c3cnc(nc3)NCC)ncc1)c(c2)OC)C
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1c1cc2c(cc1OC)n(c(=O)n2C)C
• InChI: InChI=1S/C19H21N7O2/c1-5-20-18-22-10-12(11-23-18)17-21-6-7-26(17)15-8-13-14(9-16(15)28-4)25(3)19(27)24(13)2/h6-11H,5H2,1-4H3,(H,20,22,23)
• InChIKey: ZKFXKEKIZUSLMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.706881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1870077
• LogD (pH = 7.4): 1.4456255
• Log P: 1.4505334
• 摩尔折射率: 127.2925 cm^3
• 极化性: 40.35611 Å^3
• 极化表面积: 88.41 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: -3.9
• 极化表面积: 91.79 Å^2
• 可自由旋转的化学键: 5