N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-6-(1-methylpiperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 452491
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(noc1Cc1ccccc1)CNc1nc(nc(c1)C1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)c1cc(NCc2noc(n2)Cc2ccccc2)nc(n1)C
• InChI: InChI=1S/C21H26N6O/c1-15-23-18(17-9-6-10-27(2)14-17)12-19(24-15)22-13-20-25-21(28-26-20)11-16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: PRECMOMPNRLTKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.860626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8158563
• LogD (pH = 7.4): 2.682825
• Log P: 3.5442908
• 摩尔折射率: 111.9198 cm^3
• 极化性: 41.10388 Å^3
• 极化表面积: 79.97 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: 1
• Log P: 2.43
• LOG S: -3.03
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6