N,2-dimethyl-6-(piperidin-4-yl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 603785
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(noc1CN(c1nc(nc(c1)C1CCNCC1)C)C)C(C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C17H26N6O/c1-11(2)17-21-16(24-22-17)10-23(4)15-9-14(19-12(3)20-15)13-5-7-18-8-6-13/h9,11,13,18H,5-8,10H2,1-4H3
• InChIKey: LOLZPDKTSDIPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-4-yl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4164864
• LogD (pH = 7.4): 0.518383
• Log P: 3.0157008
• 摩尔折射率: 95.4934 cm^3
• 极化性: 35.209866 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.98
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5