2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidin-4-amine

• ChemBase编号: 380342
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c12c(noc2CCN(c2nc(ccn2)N)C1)c1ccccc1
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C16H15N5O/c17-14-6-8-18-16(19-14)21-9-7-13-12(10-21)15(20-22-13)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H2,17,18,19)
• InChIKey: UKVXCHJIJQAJTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2118729
• LogD (pH = 7.4): 2.2849262
• Log P: 2.4553792
• 摩尔折射率: 86.2271 cm^3
• 极化性: 32.053783 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.47
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2