4-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine

• ChemBase编号: 544214
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c12c(noc1CCN(c1nc(ncc1)N)C2)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c23-22-24-12-10-20(25-22)27-13-11-19-18(14-27)21(26-28-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-10,12H,11,13-14H2,(H2,23,24,25)
• InChIKey: HKRPEWIZUWJISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• 别名: 4-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.82382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7993097
• LogD (pH = 7.4): 3.872024
• Log P: 4.102605
• 摩尔折射率: 111.3633 cm^3
• 极化性: 43.04807 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3