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

• ChemBase编号: 358240
• 分子式: C18H14N6O
• 平均质量: 330.34336
• 单一同位素质量: 330.1229091
• SMILES: n1c(cc(o1)CNc1nc(c2ncccc2)ccn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(c1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C18H14N6O/c1-3-8-19-14(5-1)16-7-10-21-18(23-16)22-12-13-11-17(24-25-13)15-6-2-4-9-20-15/h1-11H,12H2,(H,21,22,23)
• InChIKey: TUBYBOCSDLQXTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.584185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6106634
• LogD (pH = 7.4): 2.612799
• Log P: 2.6128263
• 摩尔折射率: 93.2648 cm^3
• 极化性: 37.234398 Å^3
• 极化表面积: 89.62 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: 0.52
• LOG S: -2.64
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5