1-[2-(methylsulfanyl)pyrimidin-4-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 646468
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c(noc1CNC1CCN(c2nc(ncc2)SC)CC1)c1ccccc1
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-27-19-20-10-7-16(22-19)25-11-8-15(9-12-25)21-13-17-23-18(24-26-17)14-5-3-2-4-6-14/h2-7,10,15,21H,8-9,11-13H2,1H3
• InChIKey: GPBHHQQCBBPXIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.485939
• LogD (pH = 7.4): 3.4315088
• Log P: 3.8072066
• 摩尔折射率: 120.2925 cm^3
• 极化性: 41.418137 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: 3.4
• LOG S: -3.88
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6