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

• ChemBase编号: 567706
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)N)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N5O/c1-13-11-19(24-21(22)23-13)26-10-9-18-17(12-26)20(25-27-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,11H,9-10,12H2,1H3,(H2,22,23,24)
• InChIKey: FQZKRLRJUVIVAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.015123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.742671
• LogD (pH = 7.4): 2.9017344
• Log P: 3.5762262
• 摩尔折射率: 107.2688 cm^3
• 极化性: 41.360947 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: 3.25
• LOG S: -4.58
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2