5-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 767791
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(noc1C1CCCC1)CN(Cc1cnc(nc1)N(C)C)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCCC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H24N6O/c1-21(2)16-17-8-12(9-18-16)10-22(3)11-14-19-15(23-20-14)13-6-4-5-7-13/h8-9,13H,4-7,10-11H2,1-3H3
• InChIKey: NKZDGYQQNOEALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-({[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4270608
• LogD (pH = 7.4): 2.5397122
• Log P: 2.5413551
• 摩尔折射率: 91.4209 cm^3
• 极化性: 33.526596 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.37
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6