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

• ChemBase编号: 644975
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(noc1CN(Cc1cnc(nc1)c1ncccc1)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H18N6O/c1-23(11-15-21-16(22-24-15)13-5-6-13)10-12-8-19-17(20-9-12)14-4-2-3-7-18-14/h2-4,7-9,13H,5-6,10-11H2,1H3
• InChIKey: MGCDAWHVUDYACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(2-pyridin-2-ylpyrimidin-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): 2.1003046
• LogD (pH = 7.4): 2.4220736
• Log P: 2.4281964
• 摩尔折射率: 100.7265 cm^3
• 极化性: 34.394043 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: 0.84
• LOG S: -1.26
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6