N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 652869
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCc1nc(no1)C1CC1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C14H17N5O4/c1-19-13(21)9(7-16-14(19)22)6-10(20)15-5-4-11-17-12(18-23-11)8-2-3-8/h7-8H,2-6H2,1H3,(H,15,20)(H,16,22)
• InChIKey: LBBIPPVVPLYBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27772063
• LogD (pH = 7.4): -0.27801514
• Log P: -0.27771688
• 摩尔折射率: 79.4871 cm^3
• 极化性: 29.584982 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.89
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 6