1-(3,5-dimethylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 36468
• 分子式: C14H18N2S
• 平均质量: 246.37112
• 单一同位素质量: 246.11906959
• SMILES: C1(=NC(C=CN1c1cc(cc(c1)C)C)(C)C)S
• Canonical SMILES: Cc1cc(C)cc(c1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C14H18N2S/c1-10-7-11(2)9-12(8-10)16-6-5-14(3,4)15-13(16)17/h5-9H,1-4H3,(H,15,17)
• InChIKey: IHVOEEQFBGUKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4,4-dimethylpyrimidine-2-thiol
• 别名: 1-(3,5-Dimethylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027744
• PubChem SID: 160999775
• PubChem CID: 25220129

理论计算性质

• Acid pKa: 7.0182705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3156643
• LogD (pH = 7.4): 4.037311
• Log P: 4.4092617
• 摩尔折射率: 77.3964 cm^3
• 极化性: 28.901548 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false