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

• ChemBase编号: 755221
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c2c(c3oc(cc3)C)cccc2)ncc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H18N4O3/c1-13-6-7-17(27-13)15-4-2-3-5-16(15)18-21-9-11-24(18)10-8-14-12-22-20(26)23-19(14)25/h2-7,9,11-12H,8,10H2,1H3,(H2,22,23,25,26)
• InChIKey: UFIJBMHGPXGCPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5654426
• LogD (pH = 7.4): 2.0607612
• Log P: 2.076982
• 摩尔折射率: 110.2827 cm^3
• 极化性: 39.4051 Å^3
• 极化表面积: 89.16 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: 2.52
• LOG S: -3.99
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 5