dimethyl({5-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazol-2-yl]thiophen-3-yl}methyl)amine

• ChemBase编号: 465595
• 分子式: C16H18N6S2
• 平均质量: 358.48432
• 单一同位素质量: 358.10343661
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c2scc(c2)CN(C)C)ncc1
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1Cc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C16H18N6S2/c1-11-19-22-9-13(18-16(22)24-11)8-21-5-4-17-15(21)14-6-12(10-23-14)7-20(2)3/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: LWWLUVUHEOWZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazol-2-yl]thiophen-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)imidazol-2-yl]thiophen-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(5-{1-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1H-imidazol-2-yl}-3-thienyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4244261
• LogD (pH = 7.4): 1.4757612
• Log P: 2.560228
• 摩尔折射率: 128.5259 cm^3
• 极化性: 37.0244 Å^3
• 极化表面积: 51.25 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: 0
• LOG S: -3.34
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5