ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxypyrimidin-5-yl)methyl]amine

• ChemBase编号: 652507
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cnc(nc1)OC)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cnc(nc1)OC
• InChI: InChI=1S/C16H25N5O/c1-6-20(10-14-8-17-16(22-5)18-9-14)11-15-12(3)19-21(7-2)13(15)4/h8-9H,6-7,10-11H2,1-5H3
• InChIKey: LRBXUYGOBVUGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxypyrimidin-5-yl)methyl]amine
• IUPAC传统名: ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][(2-methoxypyrimidin-5-yl)methyl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(2-methoxypyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12294249
• LogD (pH = 7.4): 1.4396162
• Log P: 1.7091275
• 摩尔折射率: 100.4286 cm^3
• 极化性: 33.47956 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.99
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7