1-(3-{1-[(2-amino-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 418475
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(Cc2nc(sc2)N)ccn1)c1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: Nc1scc(n1)Cn1ccnc1c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H20N4OS/c1-10-7-11(2)16(12(3)15(10)13(4)23)17-20-5-6-22(17)8-14-9-24-18(19)21-14/h5-7,9H,8H2,1-4H3,(H2,19,21)
• InChIKey: HOHXNBHAADHQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2-amino-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[(2-amino-1,3-thiazol-4-yl)methyl]imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone
• 别名: 1-(3-{1-[(2-amino-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.21315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8993297
• LogD (pH = 7.4): 3.499915
• Log P: 3.5211957
• 摩尔折射率: 108.01 cm^3
• 极化性: 36.688137 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.85
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4