N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 354147
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2nnc(N(Cc3cc(c(cc3)OC)OC)C)cc2)n(ccn1)C
• Canonical SMILES: COc1cc(ccc1OC)CN(c1ccc(nn1)c1nccn1C)C
• InChI: InChI=1S/C18H21N5O2/c1-22-10-9-19-18(22)14-6-8-17(21-20-14)23(2)12-13-5-7-15(24-3)16(11-13)25-4/h5-11H,12H2,1-4H3
• InChIKey: LEWORFXRTQQKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(3,4-dimethoxybenzyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4013062
• LogD (pH = 7.4): 2.4032373
• Log P: 2.4032621
• 摩尔折射率: 108.6266 cm^3
• 极化性: 36.84328 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6