5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(propan-2-yl)piperidin-4-yl]pyridin-2-amine

• ChemBase编号: 616787
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(onc1C(C)C)c1cnc(NC2CCN(CC2)C(C)C)cc1
• Canonical SMILES: CC(N1CCC(CC1)Nc1ccc(cn1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)17-21-18(24-22-17)14-5-6-16(19-11-14)20-15-7-9-23(10-8-15)13(3)4/h5-6,11-13,15H,7-10H2,1-4H3,(H,19,20)
• InChIKey: OBXSLPDSTYYIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(propan-2-yl)piperidin-4-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(1-isopropylpiperidin-4-yl)pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(1-isopropylpiperidin-4-yl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.24886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.120960146
• LogD (pH = 7.4): 1.5409123
• Log P: 3.286273
• 摩尔折射率: 108.5704 cm^3
• 极化性: 36.93158 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.84
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5