[(6-methoxypyridin-3-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 622445
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(cn(nc1)C)CN(Cc1cnc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cn1)CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C16H24N4O/c1-13(2)9-20(12-15-8-18-19(3)10-15)11-14-5-6-16(21-4)17-7-14/h5-8,10,13H,9,11-12H2,1-4H3
• InChIKey: DKZDHKHBKLODJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07204101
• LogD (pH = 7.4): 1.7016664
• Log P: 2.530393
• 摩尔折射率: 96.4807 cm^3
• 极化性: 32.683296 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.55
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7