2-methoxy-5-{1-[3-(oxolan-3-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 461387
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(c(n(c1)CCCC1COCC1)c1cnc(nc1)OC)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)c1n(CCCC2COCC2)cnc1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-26-21-22-12-18(13-23-21)20-19(17-7-3-2-4-8-17)24-15-25(20)10-5-6-16-9-11-27-14-16/h2-4,7-8,12-13,15-16H,5-6,9-11,14H2,1H3
• InChIKey: WNKOXSLDYCDIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[3-(oxolan-3-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{3-[3-(oxolan-3-yl)propyl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 2-methoxy-5-{4-phenyl-1-[3-(tetrahydrofuran-3-yl)propyl]-1H-imidazol-5-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.995194
• LogD (pH = 7.4): 3.14042
• Log P: 3.142714
• 摩尔折射率: 104.6554 cm^3
• 极化性: 42.584244 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.45
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7