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

• ChemBase编号: 851390
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(noc1CN(c1cc(ncn1)COC)C)c1cnccc1
• Canonical SMILES: COCc1ncnc(c1)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H16N6O2/c1-21(13-6-12(9-22-2)17-10-18-13)8-14-19-15(20-23-14)11-4-3-5-16-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: PZWIMXZVVKEWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5764258
• LogD (pH = 7.4): 1.5934265
• Log P: 1.5936457
• 摩尔折射率: 96.3192 cm^3
• 极化性: 31.84463 Å^3
• 极化表面积: 90.06 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: 0
• Log P: 1.01
• LOG S: -2.46
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 6