2-methoxy-5-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 830066
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)OC)[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1n1cnc(c1c1cnc(nc1)OC)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-24-16-11-26-10-15(16)23-12-22-17(13-6-4-3-5-7-13)18(23)14-8-20-19(25-2)21-9-14/h3-9,12,15-16H,10-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: CAYWUHLPDLWTPI-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{3-[(3S,4R)-4-methoxyoxolan-3-yl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.999065
• LogD (pH = 7.4): 2.1284232
• Log P: 2.1304166
• 摩尔折射率: 96.2193 cm^3
• 极化性: 39.563576 Å^3
• 极化表面积: 71.29 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: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5