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

• ChemBase编号: 492581
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(cc(o1)CN(c1c(nccn1)OC)C)c1ccncc1
• Canonical SMILES: COc1nccnc1N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C15H15N5O2/c1-20(14-15(21-2)18-8-7-17-14)10-12-9-13(19-22-12)11-3-5-16-6-4-11/h3-9H,10H2,1-2H3
• InChIKey: VLDHXYZPDIPBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4967681
• LogD (pH = 7.4): 1.5015501
• Log P: 1.5016115
• 摩尔折射率: 81.8024 cm^3
• 极化性: 31.514807 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.97
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5