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

• ChemBase编号: 435838
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c2nnc(N(Cc3cocc3)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1cocc1
• InChI: InChI=1S/C14H15N5O/c1-18-7-6-15-14(18)12-3-4-13(17-16-12)19(2)9-11-5-8-20-10-11/h3-8,10H,9H2,1-2H3
• InChIKey: IPDYZPUWWVEDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(3-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): 1.856895
• LogD (pH = 7.4): 1.8588254
• Log P: 1.8588501
• 摩尔折射率: 88.2136 cm^3
• 极化性: 28.673079 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