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

• ChemBase编号: 426042
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C16H21N5S/c1-5-6-20-9-14(11(2)19-20)7-17-8-15-10-21-12(3)13(4)22-16(21)18-15/h5,9-10,17H,1,6-8H2,2-4H3
• InChIKey: ZAPWGDIWAQTYJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39415386
• LogD (pH = 7.4): 1.9860196
• Log P: 2.2934468
• 摩尔折射率: 113.7144 cm^3
• 极化性: 34.138836 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: 1.78
• LOG S: -2.01
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6