3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase编号: 415361
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H18N6O2S/c1-9-7-10(2)19(13(21)17-9)5-3-11(20)14-4-6-22-12-15-8-16-18-12/h7-8H,3-6H2,1-2H3,(H,14,20)(H,15,16,18)
• InChIKey: YCNHDQPZJRMSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.365909
• LogD (pH = 7.4): -0.6476637
• Log P: -0.36068612
• 摩尔折射率: 87.1599 cm^3
• 极化性: 31.83531 Å^3
• 极化表面积: 103.34 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: 2
• Log P: 0.27
• LOG S: -3.09
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7