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

• ChemBase编号: 836024
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: n1c(noc1CN(c1cc(ncn1)OC)C)c1ncccc1
• Canonical SMILES: COc1ncnc(c1)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C14H14N6O2/c1-20(11-7-12(21-2)17-9-16-11)8-13-18-14(19-22-13)10-5-3-4-6-15-10/h3-7,9H,8H2,1-2H3
• InChIKey: BHLXCXAZVAOMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-methyl-N-[(3-pyridin-2-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): 2.3760695
• LogD (pH = 7.4): 2.439026
• Log P: 2.4398918
• 摩尔折射率: 91.679 cm^3
• 极化性: 30.010294 Å^3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.71
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5