N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 485057
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1c(noc1COC)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: COCc1onc(n1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C14H14N6O2/c1-21-9-13-19-12(20-22-13)8-17-14-16-6-4-11(18-14)10-3-2-5-15-7-10/h2-7H,8-9H2,1H3,(H,16,17,18)
• InChIKey: FDAPQSZCYXICCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.247843
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.96250135
• LogD (pH = 7.4): 0.9882988
• Log P: 0.98863775
• 摩尔折射率: 81.1029 cm^3
• 极化性: 30.66424 Å^3
• 极化表面积: 98.85 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: 7
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.62
• 极化表面积: 98.85 Å^2
• 可自由旋转的化学键: 6