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

• ChemBase编号: 794434
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)N)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ncnc(c1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H17N5O/c21-18-10-19(23-12-22-18)25-9-8-17-16(11-25)20(24-26-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,10,12H,8-9,11H2,(H2,21,22,23)
• InChIKey: LOJARADAEKZFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-4-amine
• 别名: 6-[3-(1-naphthyl)-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): 1.8513163
• LogD (pH = 7.4): 3.160886
• Log P: 3.3605275
• 摩尔折射率: 103.0448 cm^3
• 极化性: 39.591267 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: 2.76
• LOG S: -4.06
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2