N-[(2,6-dimethoxyphenyl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 708145
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2nnc(NCc3c(OC)cccc3OC)cc2)n(ccn1)C
• Canonical SMILES: COc1cccc(c1CNc1ccc(nn1)c1nccn1C)OC
• InChI: InChI=1S/C17H19N5O2/c1-22-10-9-18-17(22)13-7-8-16(21-20-13)19-11-12-14(23-2)5-4-6-15(12)24-3/h4-10H,11H2,1-3H3,(H,19,21)
• InChIKey: TZNWFWLOBLNJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(2,6-dimethoxybenzyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.865396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7658542
• LogD (pH = 7.4): 1.7679693
• Log P: 1.7679963
• 摩尔折射率: 104.3918 cm^3
• 极化性: 35.00221 Å^3
• 极化表面积: 74.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.95
• 极化表面积: 74.09 Å^2