5-methyl-1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 498430
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H19N5O4/c1-9-7-20(15(23)17-14(9)22)8-12(21)19-5-3-11(4-6-19)13-16-10(2)24-18-13/h7,11H,3-6,8H2,1-2H3,(H,17,22,23)
• InChIKey: KDCOMTUUICKOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03638607
• LogD (pH = 7.4): -0.037449136
• Log P: -0.036372487
• 摩尔折射率: 84.4007 cm^3
• 极化性: 31.40453 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.31
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 3