dimethyl(2-{2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 616346
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(c(nc2n1ccs2)c1ccc(cc1)C)c1n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1c1c(nc2n1ccs2)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H21N5S/c1-14-4-6-15(7-5-14)16-17(24-12-13-25-19(24)21-16)18-20-8-9-23(18)11-10-22(2)3/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: VUMVYDNKYFOUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04325268
• LogD (pH = 7.4): 1.6323323
• Log P: 3.4083698
• 摩尔折射率: 124.1675 cm^3
• 极化性: 40.60865 Å^3
• 极化表面积: 38.36 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: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.26
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5