3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-(2,4,6-trimethylphenyl)urea

• ChemBase编号: 550963
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(cs1)CNC(=O)Nc1c(cc(cc1C)C)C)N1CCCC1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H24N4OS/c1-12-8-13(2)16(14(3)9-12)21-17(23)19-10-15-11-24-18(20-15)22-6-4-5-7-22/h8-9,11H,4-7,10H2,1-3H3,(H2,19,21,23)
• InChIKey: JIFVOCKVAAUYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-(2,4,6-trimethylphenyl)urea
• IUPAC传统名: 3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-(2,4,6-trimethylphenyl)urea
• 别名: N-mesityl-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.338213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3038025
• LogD (pH = 7.4): 4.3041754
• Log P: 4.30418
• 摩尔折射率: 100.3597 cm^3
• 极化性: 36.78034 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.09
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4