N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

• ChemBase编号: 710104
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(c([nH]nc1C)C)CCN(c1cc(ncn1)COC)C
• Canonical SMILES: COCc1ncnc(c1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H21N5O/c1-10-13(11(2)18-17-10)5-6-19(3)14-7-12(8-20-4)15-9-16-14/h7,9H,5-6,8H2,1-4H3,(H,17,18)
• InChIKey: QVPVZFZOWYKCLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.273844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.340645
• LogD (pH = 7.4): 1.3575172
• Log P: 1.3577353
• 摩尔折射率: 81.3055 cm^3
• 极化性: 29.426603 Å^3
• 极化表面积: 66.93 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: 1.43
• LOG S: -2.28
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6