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

• ChemBase编号: 647847
• 分子式: C14H15N7S
• 平均质量: 313.3808
• 单一同位素质量: 313.11096452
• SMILES: c12nc(cn1CCS2)CNc1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H15N7S/c1-20-5-4-15-13(20)11-2-3-12(19-18-11)16-8-10-9-21-6-7-22-14(21)17-10/h2-5,9H,6-8H2,1H3,(H,16,19)
• InChIKey: UGFCORJVLNCMBD-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-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.105295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1070105
• LogD (pH = 7.4): 1.1506883
• Log P: 1.1512735
• 摩尔折射率: 99.2611 cm^3
• 极化性: 32.7294 Å^3
• 极化表面积: 73.45 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: 1
• Log P: -0.03
• LOG S: -2.77
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4