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

• ChemBase编号: 335510
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(n(ncc1)C)C(Nc1ncnc(c1)OC)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1ncnc(c1)OC
• InChI: InChI=1S/C12H17N5O2/c1-17-10(4-5-15-17)9(7-18-2)16-11-6-12(19-3)14-8-13-11/h4-6,8-9H,7H2,1-3H3,(H,13,14,16)
• InChIKey: TXXHIZGAIWOJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.231617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5622312
• LogD (pH = 7.4): 0.6378273
• Log P: 0.63888323
• 摩尔折射率: 84.1135 cm^3
• 极化性: 26.617636 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.71
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6