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

• ChemBase编号: 352883
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(onc1CNc1nc(nc(c1)C)CCC)C(C)C
• Canonical SMILES: CCCc1nc(NCc2noc(n2)C(C)C)cc(n1)C
• InChI: InChI=1S/C14H21N5O/c1-5-6-11-16-10(4)7-12(17-11)15-8-13-18-14(9(2)3)20-19-13/h7,9H,5-6,8H2,1-4H3,(H,15,16,17)
• InChIKey: DVGZGMYBBQIXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.928682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.095229
• LogD (pH = 7.4): 3.314845
• Log P: 3.422889
• 摩尔折射率: 80.0549 cm^3
• 极化性: 28.89482 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.55
• LOG S: -3.39
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6