4,6-dimethyl-1-{2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 454423
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1c(c(nc1)c1ccccc1)C1COCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-12-16(2)25(21(26)23-15)10-9-24-14-22-19(17-6-4-3-5-7-17)20(24)18-8-11-27-13-18/h3-7,12,14,18H,8-11,13H2,1-2H3
• InChIKey: GBKSGMOTEJVIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]ethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3784218
• LogD (pH = 7.4): 1.8246529
• Log P: 1.8369483
• 摩尔折射率: 105.9706 cm^3
• 极化性: 41.04149 Å^3
• 极化表面积: 59.72 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 5