4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine

• ChemBase编号: 234783
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(c(n(c(c1)C)CC1OCCC1)C)c1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)CC1CCCO1)C
• InChI: InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)
• InChIKey: IUSOSUNODUAXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-amine
• 别名: 4-[2,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine

登记号

• MDL号: MFCD06356447
• PubChem SID: 164290693
• PubChem CID: 4463317

理论计算性质

• Acid pKa: 16.669765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6280375
• LogD (pH = 7.4): 2.6415353
• Log P: 2.6417103
• 摩尔折射率: 78.4139 cm^3
• 极化性: 30.5036 Å^3
• 极化表面积: 53.07 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

• 熔点: 113 - 115°C
• 疏水性(logP): 2.393

产品相关信息

• 纯度: 95%