3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 664409
• 分子式: C16H16N6O4
• 平均质量: 356.33604
• 单一同位素质量: 356.12330302
• SMILES: n1c(noc1CN(C(=O)CCn1c(=O)[nH]c(=O)cc1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H16N6O4/c1-21(14(24)5-8-22-7-4-12(23)18-16(22)25)10-13-19-15(20-26-13)11-3-2-6-17-9-11/h2-4,6-7,9H,5,8,10H2,1H3,(H,18,23,25)
• InChIKey: IEBVSNUSYQYMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12432979
• LogD (pH = 7.4): -0.120470226
• Log P: -0.11853035
• 摩尔折射率: 101.0755 cm^3
• 极化性: 34.174606 Å^3
• 极化表面积: 121.53 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: 7
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.49
• 极化表面积: 126.98 Å^2
• 可自由旋转的化学键: 6