(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 639298
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c12nc(cn1ccs2)C(NCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1cn2c(n1)scc2)C)C
• InChI: InChI=1S/C15H19N5S/c1-4-5-20-9-13(11(2)18-20)8-16-12(3)14-10-19-6-7-21-15(19)17-14/h4,6-7,9-10,12,16H,1,5,8H2,2-3H3
• InChIKey: GWPUOVDAZIAYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: (1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-imidazo[2,1-b][1,3]thiazol-6-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.049917202
• LogD (pH = 7.4): 1.6711485
• Log P: 2.016789
• 摩尔折射率: 108.0023 cm^3
• 极化性: 32.460575 Å^3
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.36
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6