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

• ChemBase编号: 828430
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: n1c(onc1CCN(c1cc(ncn1)OC)C)C(C)C
• Canonical SMILES: COc1ncnc(c1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C13H19N5O2/c1-9(2)13-16-10(17-20-13)5-6-18(3)11-7-12(19-4)15-8-14-11/h7-9H,5-6H2,1-4H3
• InChIKey: APVDIHSIQGKXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7450807
• LogD (pH = 7.4): 2.818594
• Log P: 2.819618
• 摩尔折射率: 77.322 cm^3
• 极化性: 27.849167 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.89
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6