N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-(2-methoxyphenyl)pyridazin-3-amine

• ChemBase编号: 684879
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12nc(cn1CCS2)CNc1nnc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5OS/c1-23-15-5-3-2-4-13(15)14-6-7-16(21-20-14)18-10-12-11-22-8-9-24-17(22)19-12/h2-7,11H,8-10H2,1H3,(H,18,21)
• InChIKey: SUHMOGTZXOWTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-(2-methoxyphenyl)pyridazin-3-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-(2-methoxyphenyl)pyridazin-3-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-(2-methoxyphenyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.390385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4647574
• LogD (pH = 7.4): 2.510243
• Log P: 2.5108514
• 摩尔折射率: 97.9074 cm^3
• 极化性: 37.33881 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.7
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5