2-ethyl-6-{1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 688885
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1C)c1cc(N2CCC(c3nc([nH]c(=O)c3)CC)CC2)ncc1
• Canonical SMILES: CCc1nc(cc(=O)[nH]1)C1CCN(CC1)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C19H22N6O2/c1-3-16-22-15(11-18(26)23-16)13-5-8-25(9-6-13)17-10-14(4-7-20-17)19-21-12(2)24-27-19/h4,7,10-11,13H,3,5-6,8-9H2,1-2H3,(H,22,23,26)
• InChIKey: DWLLDULFNIYTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.25737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4749672
• LogD (pH = 7.4): 2.4752903
• Log P: 2.4808345
• 摩尔折射率: 114.3134 cm^3
• 极化性: 38.238274 Å^3
• 极化表面积: 96.51 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4