6-(methoxymethyl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 484356
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1(nccc1CCNc1ncnc(c1)COC)C
• Canonical SMILES: COCc1ncnc(c1)NCCc1ccnn1C
• InChI: InChI=1S/C12H17N5O/c1-17-11(4-6-16-17)3-5-13-12-7-10(8-18-2)14-9-15-12/h4,6-7,9H,3,5,8H2,1-2H3,(H,13,14,15)
• InChIKey: LWTJFHQLURWGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18979707
• LogD (pH = 7.4): 0.20629933
• Log P: 0.20651378
• 摩尔折射率: 82.5334 cm^3
• 极化性: 25.829828 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.46
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6