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

• ChemBase编号: 348047
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(noc1)C1CCN(Cc2cnc(nc2)NCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CNc1ncc(cn1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C19H22N6O/c1-2-4-15(5-3-1)10-20-19-21-11-16(12-22-19)13-25-8-6-17(7-9-25)18-23-14-26-24-18/h1-5,11-12,14,17H,6-10,13H2,(H,20,21,22)
• InChIKey: UQIWERLWNPDITG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5203595
• LogD (pH = 7.4): 2.0888023
• Log P: 2.3616846
• 摩尔折射率: 103.0541 cm^3
• 极化性: 37.58197 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: 1.32
• LOG S: -1.87
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6