5-{2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 522006
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c(nc1)c1ccccc1)C1COCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c24-18-14(10-20-19(25)22-18)6-8-23-12-21-16(13-4-2-1-3-5-13)17(23)15-7-9-26-11-15/h1-5,10,12,15H,6-9,11H2,(H2,20,22,24,25)
• InChIKey: KQULWMUSHHROIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57751346
• LogD (pH = 7.4): 1.026244
• Log P: 1.0397824
• 摩尔折射率: 96.2633 cm^3
• 极化性: 37.757195 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 0.4
• LOG S: -2.11
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5