6-methoxy-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 761390
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(cn(nc1)C)C(Nc1ncnc(c1)OC)CC
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1ncnc(c1)OC
• InChI: InChI=1S/C12H17N5O/c1-4-10(9-6-15-17(2)7-9)16-11-5-12(18-3)14-8-13-11/h5-8,10H,4H2,1-3H3,(H,13,14,16)
• InChIKey: CGVMFOUMASDPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[1-(1-methylpyrazol-4-yl)propyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.134075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5630168
• LogD (pH = 7.4): 1.6440483
• Log P: 1.645188
• 摩尔折射率: 82.4651 cm^3
• 极化性: 25.89454 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.59
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5