methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 366965
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(noc1CN(Cc1nc(ncc1)C(C)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H20N6O/c1-12(2)16-19-8-6-14(20-16)10-23(3)11-15-21-17(22-24-15)13-5-4-7-18-9-13/h4-9,12H,10-11H2,1-3H3
• InChIKey: LFJSFHLAJSADJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2-isopropyl-4-pyrimidinyl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4541492
• LogD (pH = 7.4): 2.6671531
• Log P: 2.670628
• 摩尔折射率: 102.3785 cm^3
• 极化性: 35.12123 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 1.89
• LOG S: -2.17
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6