N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridazin-3-amine

• ChemBase编号: 749822
• 分子式: C17H16N6S2
• 平均质量: 368.47914
• 单一同位素质量: 368.08778654
• SMILES: n1c(scc1CN(c1nnc(c2n(ccn2)C)cc1)C)c1sccc1
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H16N6S2/c1-22-8-7-18-16(22)13-5-6-15(21-20-13)23(2)10-12-11-25-17(19-12)14-4-3-9-24-14/h3-9,11H,10H2,1-2H3
• InChIKey: DJVXUBIYCRCKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridazin-3-amine
• IUPAC传统名: N-methyl-6-(1-methylimidazol-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridazin-3-amine
• 别名: N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.258822
• LogD (pH = 7.4): 3.2607627
• Log P: 3.2607875
• 摩尔折射率: 122.3779 cm^3
• 极化性: 38.539448 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.34
• LOG S: -4.74
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5