[(2,6-dimethoxypyridin-3-yl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 852410
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1c(c(CN(Cc2n[nH]c(c2)C)C)ccc1OC)OC
• Canonical SMILES: COc1nc(OC)ccc1CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H20N4O2/c1-10-7-12(17-16-10)9-18(2)8-11-5-6-13(19-3)15-14(11)20-4/h5-7H,8-9H2,1-4H3,(H,16,17)
• InChIKey: BLHYCQBFXJLYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dimethoxypyridin-3-yl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [(2,6-dimethoxypyridin-3-yl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-(2,6-dimethoxy-3-pyridinyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3403431
• LogD (pH = 7.4): 1.8669428
• Log P: 1.880233
• 摩尔折射率: 78.9247 cm^3
• 极化性: 29.688587 Å^3
• 极化表面积: 63.27 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: 1
• Log P: 1.83
• LOG S: -2.21
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4