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

• ChemBase编号: 690958
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(noc1C1CCC1)CN(c1nc(nc(c1)C1CNCCC1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C18H26N6O/c1-12-20-15(14-7-4-8-19-10-14)9-17(21-12)24(2)11-16-22-18(25-23-16)13-5-3-6-13/h9,13-14,19H,3-8,10-11H2,1-2H3
• InChIKey: BQIPIFFZABBBAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30886695
• LogD (pH = 7.4): 0.84488076
• Log P: 3.1114454
• 摩尔折射率: 98.1382 cm^3
• 极化性: 36.32504 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: 1.38
• LOG S: -1.87
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5