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

• ChemBase编号: 864058
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)N)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O/c1-10-8-15(24-17(22)23-10)26-7-6-14-13(9-26)16(25-27-14)11-2-4-12(5-3-11)18(19,20)21/h2-5,8H,6-7,9H2,1H3,(H2,22,23,24)
• InChIKey: PGJJNUHZTSVIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-[3-[4-(trifluoromethyl)phenyl]-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): 1.631042
• LogD (pH = 7.4): 2.790106
• Log P: 3.464598
• 摩尔折射率: 96.7923 cm^3
• 极化性: 34.880253 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: 2.99
• LOG S: -4.49
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2