N-[(2-ethoxypyridin-3-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 318935
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(nccc1)OCC)CNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCc1cccnc1OCC
• InChI: InChI=1S/C14H18N4O2/c1-3-20-14-11(5-4-6-15-14)8-16-13-7-12(9-19-2)17-10-18-13/h4-7,10H,3,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: BJLFYDJHCQASGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.276136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3589023
• LogD (pH = 7.4): 1.3744135
• Log P: 1.3746146
• 摩尔折射率: 78.2555 cm^3
• 极化性: 28.952608 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.71
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 7