dimethyl({2-[6-(propan-2-yloxy)pyridazin-3-yl]phenyl}methyl)amine

• ChemBase编号: 568032
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1nc(OC(C)C)ccc1c1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1ccc(nn1)OC(C)C)C
• InChI: InChI=1S/C16H21N3O/c1-12(2)20-16-10-9-15(17-18-16)14-8-6-5-7-13(14)11-19(3)4/h5-10,12H,11H2,1-4H3
• InChIKey: JSLVARRRBISGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[6-(propan-2-yloxy)pyridazin-3-yl]phenyl}methyl)amine
• IUPAC传统名: {[2-(6-isopropoxypyridazin-3-yl)phenyl]methyl}dimethylamine
• 别名: 1-[2-(6-isopropoxypyridazin-3-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35708112
• LogD (pH = 7.4): 1.0857043
• Log P: 2.9604452
• 摩尔折射率: 83.0154 cm^3
• 极化性: 32.79932 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.34
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5