N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

• ChemBase编号: 696758
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(n2c(nc1)cccn2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n1nccc2)CCc1scnc1C
• InChI: InChI=1S/C14H15N5OS/c1-10-12(21-9-16-10)5-7-18(2)14(20)11-8-15-13-4-3-6-17-19(11)13/h3-4,6,8-9H,5,7H2,1-2H3
• InChIKey: SWUJWHWQCBHUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80630827
• LogD (pH = 7.4): 0.8066979
• Log P: 0.80670285
• 摩尔折射率: 91.5849 cm^3
• 极化性: 29.938314 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.79
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4