6-methyl-2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 642069
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n(cnc1c1ccccc1)Cc1[nH]c(=O)cc(n1)C)C=C(C)C
• Canonical SMILES: CC(=Cc1n(cnc1c1ccccc1)Cc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C19H20N4O/c1-13(2)9-16-19(15-7-5-4-6-8-15)20-12-23(16)11-17-21-14(3)10-18(24)22-17/h4-10,12H,11H2,1-3H3,(H,21,22,24)
• InChIKey: JBMGCYICZGBOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]methyl}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.075865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4851782
• LogD (pH = 7.4): 2.7783287
• Log P: 2.7925448
• 摩尔折射率: 96.8027 cm^3
• 极化性: 37.33526 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.73
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4