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

• ChemBase编号: 326336
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)c1ncccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H18N6O/c1-26(14-17-10-19(25-27-17)16-5-8-21-9-6-16)13-15-11-23-20(24-12-15)18-4-2-3-7-22-18/h2-12H,13-14H2,1H3
• InChIKey: RTOQZHRKQGTSQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9223982
• LogD (pH = 7.4): 2.2347603
• Log P: 2.358365
• 摩尔折射率: 112.6866 cm^3
• 极化性: 40.623108 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: 0.94
• LOG S: -1.61
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6