6-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyridazin-3-amine

• ChemBase编号: 389443
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1nc(NCc2ncc(nc2)C)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H17N5O/c1-12-9-19-13(10-18-12)11-20-17-8-7-15(21-22-17)14-5-3-4-6-16(14)23-2/h3-10H,11H2,1-2H3,(H,20,22)
• InChIKey: NKZSCLZVYXZHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyridazin-3-amine
• IUPAC传统名: 6-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyridazin-3-amine
• 别名: 6-(2-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.381124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2164458
• LogD (pH = 7.4): 1.2203636
• Log P: 1.2204138
• 摩尔折射率: 89.8672 cm^3
• 极化性: 34.563698 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: 1.08
• LOG S: -2.36
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5