ethyl({[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl})[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 789562
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(cn(nc1)C)CN(C[C@@H]1O[C@H](Cc2cnc(cc2)OC)CC1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)C[C@H]1CC[C@H](O1)Cc1ccc(nc1)OC
• InChI: InChI=1S/C19H28N4O2/c1-4-23(13-16-11-21-22(2)12-16)14-18-7-6-17(25-18)9-15-5-8-19(24-3)20-10-15/h5,8,10-12,17-18H,4,6-7,9,13-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: DAFSRNKSKZGGIF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl})[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[(2R,5S)-5-[(6-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-({(2R*,5S*)-5-[(6-methoxypyridin-3-yl)methyl]tetrahydrofuran-2-yl}methyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15946999
• LogD (pH = 7.4): 1.6150279
• Log P: 2.409915
• 摩尔折射率: 110.165 cm^3
• 极化性: 38.096188 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.12
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8