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

• ChemBase编号: 659372
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2oc(cc2)C)c(ncn1CCn1c(=O)nc(cc1C)C)c1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1cnc(c1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-13-16(2)26(22(27)24-15)12-11-25-14-23-20(18-7-5-4-6-8-18)21(25)19-10-9-17(3)28-19/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: VSNJKGFSLUSJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7495492
• LogD (pH = 7.4): 2.801738
• Log P: 2.8024545
• 摩尔折射率: 109.5301 cm^3
• 极化性: 43.404213 Å^3
• 极化表面积: 63.63 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: 3.23
• LOG S: -4.69
• 极化表面积: 65.85 Å^2
• 可自由旋转的化学键: 5