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

• ChemBase编号: 481337
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: c1(c(CNc2nnc(Cl)cc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNc1ccc(nn1)Cl
• InChI: InChI=1S/C16H14ClN5O/c1-11-4-5-13(10-19-11)23-16-12(3-2-8-18-16)9-20-15-7-6-14(17)21-22-15/h2-8,10H,9H2,1H3,(H,20,22)
• InChIKey: ARQSQYUZKPGUCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.07612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0452485
• LogD (pH = 7.4): 2.1804507
• Log P: 2.1825042
• 摩尔折射率: 91.5824 cm^3
• 极化性: 33.371098 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5