6-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-2-(3-methylphenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 348797
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2CCC(c3nc([nH]c(=O)c3)c3cc(ccc3)C)CC2)ncoc1C
• Canonical SMILES: Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C21H22N4O3/c1-13-4-3-5-16(10-13)20-23-17(11-18(26)24-20)15-6-8-25(9-7-15)21(27)19-14(2)28-12-22-19/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,24,26)
• InChIKey: NRHIDGKUTSKQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-2-(3-methylphenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-2-(3-methylphenyl)-3H-pyrimidin-4-one
• 别名: 6-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidin-4-yl}-2-(3-methylphenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.069438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7994468
• LogD (pH = 7.4): 1.7914152
• Log P: 1.7995553
• 摩尔折射率: 106.8298 cm^3
• 极化性: 39.099957 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.57
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3