6-{2-[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 677732
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c2n(ccn2)CCc2nc(nc(c2)O)C)c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1nccn1CCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H22N4O4/c1-13-22-14(10-19(25)23-13)4-6-24-7-5-21-20(24)15-11-17-18(12-16(15)26-2)28-9-3-8-27-17/h5,7,10-12H,3-4,6,8-9H2,1-2H3,(H,22,23,25)
• InChIKey: VBFAVXAGUANEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{2-[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol
• 别名: 6-{2-[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.693761
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9671685
• LogD (pH = 7.4): 2.4083002
• Log P: 2.4196599
• 摩尔折射率: 113.67 cm^3
• 极化性: 39.79884 Å^3
• 极化表面积: 91.52 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 91.52 Å^2
• 可自由旋转的化学键: 5