6-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridazin-3-amine

• ChemBase编号: 607592
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(CNc2nnc(cc2)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccc(nn1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H18N4O/c1-13-6-3-4-8-16(13)23-18-15(7-5-11-19-18)12-20-17-10-9-14(2)21-22-17/h3-11H,12H2,1-2H3,(H,20,22)
• InChIKey: JHPRNHNOHRTLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridazin-3-amine
• IUPAC传统名: 6-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridazin-3-amine
• 别名: 6-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.895641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.05691
• LogD (pH = 7.4): 3.0889518
• Log P: 3.089376
• 摩尔折射率: 92.9144 cm^3
• 极化性: 34.078873 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.33
• LOG S: -3.42
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5