(3-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

• ChemBase编号: 769653
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12nc(cn1ncs2)C(NCc1c(c(c(cc1C)C)CO)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNC(c1nc2n(c1)ncs2)C)C
• InChI: InChI=1S/C17H22N4OS/c1-10-5-11(2)15(8-22)12(3)14(10)6-18-13(4)16-7-21-17(20-16)23-9-19-21/h5,7,9,13,18,22H,6,8H2,1-4H3
• InChIKey: MRUGVCPMEXIOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• IUPAC传统名: (3-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• 别名: (3-{[(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0201913
• LogD (pH = 7.4): 2.7544038
• Log P: 3.4886696
• 摩尔折射率: 115.3809 cm^3
• 极化性: 35.488884 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.2
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5