6-methyl-N-{[4-(morpholin-4-yl)phenyl]methyl}pyridazin-3-amine

• ChemBase编号: 342584
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(c2ccc(CNc3nnc(cc3)C)cc2)CCOCC1
• Canonical SMILES: Cc1ccc(nn1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C16H20N4O/c1-13-2-7-16(19-18-13)17-12-14-3-5-15(6-4-14)20-8-10-21-11-9-20/h2-7H,8-12H2,1H3,(H,17,19)
• InChIKey: CDBXLJKFIMTSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[4-(morpholin-4-yl)phenyl]methyl}pyridazin-3-amine
• IUPAC传统名: 6-methyl-N-{[4-(morpholin-4-yl)phenyl]methyl}pyridazin-3-amine
• 别名: 6-methyl-N-[4-(4-morpholinyl)benzyl]-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 18.159927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5556936
• LogD (pH = 7.4): 1.587998
• Log P: 1.5884258
• 摩尔折射率: 86.9789 cm^3
• 极化性: 31.347616 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 1.99
• LOG S: -2.98
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4