N-(furan-2-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 775860
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c2nnc(N(Cc3occc3)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1ccco1
• InChI: InChI=1S/C14H15N5O/c1-18-8-7-15-14(18)12-5-6-13(17-16-12)19(2)10-11-4-3-9-20-11/h3-9H,10H2,1-2H3
• InChIKey: CJODTAJEXHGLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(2-furylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7769163
• LogD (pH = 7.4): 1.7788268
• Log P: 1.7788512
• 摩尔折射率: 88.0911 cm^3
• 极化性: 28.67381 Å^3
• 极化表面积: 59.98 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: 1.87
• LOG S: -2.76
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4