N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 771475
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: n1c(noc1CN(C(=O)CSc1[nH]c(=O)cc(n1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H16N6O3S/c1-10-7-12(23)19-16(18-10)26-9-14(24)22(2)8-13-20-15(21-25-13)11-3-5-17-6-4-11/h3-7H,8-9H2,1-2H3,(H,18,19,23)
• InChIKey: AFFHFQSCQUWICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.703116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9617057
• LogD (pH = 7.4): 0.9432639
• Log P: 0.9625036
• 摩尔折射率: 108.7458 cm^3
• 极化性: 36.731556 Å^3
• 极化表面积: 113.58 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: 1.27
• LOG S: -3.0
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 6