methyl 2-cyclopropyl-4-methyl-6-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

• ChemBase编号: 254501
• 分子式: C10H12N2O2S
• 平均质量: 224.27948
• 单一同位素质量: 224.06194863
• SMILES: c1(c(=S)[nH]c(nc1C)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)nc([nH]c1=S)C1CC1
• InChI: InChI=1S/C10H12N2O2S/c1-5-7(10(13)14-2)9(15)12-8(11-5)6-3-4-6/h6H,3-4H2,1-2H3,(H,11,12,15)
• InChIKey: GVECHMNLDWLPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-cyclopropyl-4-methyl-6-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• IUPAC传统名: methyl 2-cyclopropyl-4-methyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate
• 别名: methyl 2-cyclopropyl-4-methyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate

登记号

• MDL号: MFCD09863280
• PubChem SID: 164310411
• PubChem CID: 26695427

理论计算性质

• Acid pKa: 12.751559
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3291177
• LogD (pH = 7.4): 1.3291233
• Log P: 1.329125
• 摩尔折射率: 61.4023 cm^3
• 极化性: 23.525358 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.53

产品相关信息

• 纯度: 95%