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

• ChemBase编号: 430300
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(noc1)C1CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C17H24N6O2/c1-2-15(24-7-1)10-20-17-18-8-13(9-19-17)11-23-5-3-14(4-6-23)16-21-12-25-22-16/h8-9,12,14-15H,1-7,10-11H2,(H,18,19,20)
• InChIKey: FATDHVXBYSCABP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.88951474
• LogD (pH = 7.4): 0.67931855
• Log P: 0.9525617
• 摩尔折射率: 96.6962 cm^3
• 极化性: 35.363453 Å^3
• 极化表面积: 89.2 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: 7
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.63
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6