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

• ChemBase编号: 508383
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c(cc(o1)CNc1ncnc(c1)OC)c1ncccc1
• Canonical SMILES: COc1ncnc(c1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C14H13N5O2/c1-20-14-7-13(17-9-18-14)16-8-10-6-12(19-21-10)11-4-2-3-5-15-11/h2-7,9H,8H2,1H3,(H,16,17,18)
• InChIKey: LLCPJWYBOAYVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.603035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6805407
• LogD (pH = 7.4): 1.7628707
• Log P: 1.7640306
• 摩尔折射率: 78.1737 cm^3
• 极化性: 29.679018 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 1.87
• LOG S: -2.86
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5