2-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 563190
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C13H15N3O2S/c1-8-3-4-10(19-8)5-6-14-12(17)11-7-15-9(2)16-13(11)18/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H,15,16,18)
• InChIKey: BVHMDCVHYRSPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-methyl-N-[2-(5-methyl-2-thienyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.011818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0666487
• LogD (pH = 7.4): 1.0574896
• Log P: 1.0667691
• 摩尔折射率: 73.5671 cm^3
• 极化性: 27.696054 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.75
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4