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

• ChemBase编号: 655858
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: n1c(occ1CNc1nc(c2cnccc2)ccn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H15N5O/c1-2-5-14(6-3-1)18-23-16(13-25-18)12-22-19-21-10-8-17(24-19)15-7-4-9-20-11-15/h1-11,13H,12H2,(H,21,22,24)
• InChIKey: PLWRFYFPJHMZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7631438
• LogD (pH = 7.4): 2.7889707
• Log P: 2.7893095
• 摩尔折射率: 105.3708 cm^3
• 极化性: 37.44375 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.65
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5