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

• ChemBase编号: 569866
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c2n(ccn2)CCc2c(=O)[nH]c(=O)[nH]c2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1CCc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H20N6O2/c1-10(2)7-12-8-13(21-20-12)14-17-4-6-22(14)5-3-11-9-18-16(24)19-15(11)23/h4,6,8-10H,3,5,7H2,1-2H3,(H,20,21)(H2,18,19,23,24)
• InChIKey: GTPYNDXLTCFASJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.01211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2039896
• LogD (pH = 7.4): 1.3109976
• Log P: 1.3136545
• 摩尔折射率: 99.7446 cm^3
• 极化性: 33.957214 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.5
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 6