[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 463223
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: c1(nc2n(c1CNCc1c(n(nc1C)CC)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c(nc2n1ccs2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H26N6OS/c1-4-25-14(3)15(13(2)22-25)11-20-12-16-17(18(26)23-7-5-6-8-23)21-19-24(16)9-10-27-19/h9-10,20H,4-8,11-12H2,1-3H3
• InChIKey: FTTJYBANQPXFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7779621
• LogD (pH = 7.4): 0.8485326
• Log P: 1.2013135
• 摩尔折射率: 130.6845 cm^3
• 极化性: 40.213505 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -4.66
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5