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

• ChemBase编号: 741669
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(onc1CCN(c1nc(ccn1)C(C)C)C)C(C)C
• Canonical SMILES: CN(c1nccc(n1)C(C)C)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)12-6-8-16-15(17-12)20(5)9-7-13-18-14(11(3)4)21-19-13/h6,8,10-11H,7,9H2,1-5H3
• InChIKey: VBRCECLEDGCWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8050084
• LogD (pH = 7.4): 3.8163235
• Log P: 3.8164697
• 摩尔折射率: 83.9707 cm^3
• 极化性: 30.732985 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.57
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6