5-{[4,6-dimethyl-2-(propan-2-yl)pyrimidin-5-yl]oxy}-1-azabicyclo[3.2.1]octane

• ChemBase编号: 784150
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(nc(c(c(n1)C)OC12CN(CC1)CCC2)C)C(C)C
• Canonical SMILES: CC(c1nc(C)c(c(n1)C)OC12CCCN(C2)CC1)C
• InChI: InChI=1S/C16H25N3O/c1-11(2)15-17-12(3)14(13(4)18-15)20-16-6-5-8-19(10-16)9-7-16/h11H,5-10H2,1-4H3
• InChIKey: ACYLMQVMRYDLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4,6-dimethyl-2-(propan-2-yl)pyrimidin-5-yl]oxy}-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-[(2-isopropyl-4,6-dimethylpyrimidin-5-yl)oxy]-1-azabicyclo[3.2.1]octane
• 别名: 5-[(2-isopropyl-4,6-dimethylpyrimidin-5-yl)oxy]-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2757152
• LogD (pH = 7.4): 0.30755922
• Log P: 2.0870636
• 摩尔折射率: 80.2106 cm^3
• 极化性: 31.151968 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.37
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3