ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]{[2-(methoxymethyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 700566
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cnc(nc1)COC)CC
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1c(C)nn(c1C)CC)CC
• InChI: InChI=1S/C17H27N5O/c1-6-21(10-15-8-18-17(12-23-5)19-9-15)11-16-13(3)20-22(7-2)14(16)4/h8-9H,6-7,10-12H2,1-5H3
• InChIKey: YBSXJBAAVKRNFB-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-(methoxymethyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]{[2-(methoxymethyl)pyrimidin-5-yl]methyl}amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-{[2-(methoxymethyl)pyrimidin-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): -0.40270087
• LogD (pH = 7.4): 1.1357706
• Log P: 1.3825226
• 摩尔折射率: 105.0972 cm^3
• 极化性: 35.324352 Å^3
• 极化表面积: 56.07 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: 0.68
• LOG S: -1.09
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8