N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]pyridazin-3-amine

• ChemBase编号: 440924
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(c2nnc(N(Cc3c(ccs3)C)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1sccc1C
• InChI: InChI=1S/C15H17N5S/c1-11-6-9-21-13(11)10-20(3)14-5-4-12(17-18-14)15-16-7-8-19(15)2/h4-9H,10H2,1-3H3
• InChIKey: GIFRMZVGZHXQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]pyridazin-3-amine
• IUPAC传统名: N-methyl-6-(1-methylimidazol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]pyridazin-3-amine
• 别名: N-methyl-6-(1-methyl-1H-imidazol-2-yl)-N-[(3-methyl-2-thienyl)methyl]pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.14296
• LogD (pH = 7.4): 3.1448827
• Log P: 3.1449072
• 摩尔折射率: 97.6313 cm^3
• 极化性: 32.216587 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.82
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4