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

• ChemBase编号: 489400
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: c12nc(cn1CCS2)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C14H19N5S/c1-3-4-19-9-12(11(2)17-19)7-15-8-13-10-18-5-6-20-14(18)16-13/h3,9-10,15H,1,4-8H2,2H3
• InChIKey: KJGUOAAZENWRIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19881344
• LogD (pH = 7.4): 1.3501998
• Log P: 1.6144825
• 摩尔折射率: 94.3719 cm^3
• 极化性: 31.72997 Å^3
• 极化表面积: 47.67 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: 0.25
• LOG S: -1.83
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6