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

• ChemBase编号: 723500
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(noc1C)C1CN(Cc2cnc(nc2)NCc2ccccc2)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-24-19(25-27-15)18-8-5-9-26(14-18)13-17-11-22-20(23-12-17)21-10-16-6-3-2-4-7-16/h2-4,6-7,11-12,18H,5,8-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: VFGDHRCLVDRMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[3-(5-methyl-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): 0.9192633
• LogD (pH = 7.4): 2.4797971
• Log P: 2.7454906
• 摩尔折射率: 107.3408 cm^3
• 极化性: 39.343334 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: 1.67
• LOG S: -2.27
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6