N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 612442
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: n1(c(nnc1C)SCCNC(=O)Cn1c(=O)nccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Cn2cccnc2=O)nnc1C
• InChI: InChI=1S/C13H18N6O2S/c1-3-19-10(2)16-17-13(19)22-8-6-14-11(20)9-18-7-4-5-15-12(18)21/h4-5,7H,3,6,8-9H2,1-2H3,(H,14,20)
• InChIKey: LVOJVWQHDCACML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.948543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0493364
• LogD (pH = 7.4): -1.0488896
• Log P: -1.0488839
• 摩尔折射率: 86.5604 cm^3
• 极化性: 31.693798 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.38
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7