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

• ChemBase编号: 335715
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c(nc1)c1ccccc1)C(CCC)C
• Canonical SMILES: CCCC(c1n(CCc2c[nH]c(=O)[nH]c2=O)cnc1c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-3-7-14(2)18-17(15-8-5-4-6-9-15)22-13-24(18)11-10-16-12-21-20(26)23-19(16)25/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3,(H2,21,23,25,26)
• InChIKey: FLAPQYGGELZZPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.01221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.57651
• LogD (pH = 7.4): 3.133176
• Log P: 3.154448
• 摩尔折射率: 100.6158 cm^3
• 极化性: 39.63678 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.28
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7