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

• ChemBase编号: 377508
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nc(oc1)c1ccccc1)c1n(ccn1)CCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1ccnc1c1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-13-11-17(25)23-16(21-13)7-9-24-10-8-20-18(24)15-12-26-19(22-15)14-5-3-2-4-6-14/h2-6,8,10-12H,7,9H2,1H3,(H,21,23,25)
• InChIKey: ZLYXZAVWPYSPCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.244283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0036206
• LogD (pH = 7.4): 2.0804226
• Log P: 2.0870645
• 摩尔折射率: 117.7592 cm^3
• 极化性: 37.456856 Å^3
• 极化表面积: 85.31 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5