6-(2-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridazin-3-amine

• ChemBase编号: 774866
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1nc(NCCC2N(CCC2)C)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCCC1CCCN1C
• InChI: InChI=1S/C18H24N4O/c1-22-13-5-6-14(22)11-12-19-18-10-9-16(20-21-18)15-7-3-4-8-17(15)23-2/h3-4,7-10,14H,5-6,11-13H2,1-2H3,(H,19,21)
• InChIKey: ZQSZABHWXDWRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridazin-3-amine
• IUPAC传统名: 6-(2-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridazin-3-amine
• 别名: 6-(2-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.160585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.07745
• LogD (pH = 7.4): 0.32903147
• Log P: 2.2626123
• 摩尔折射率: 95.5948 cm^3
• 极化性: 36.870934 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.41
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6