4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 628288
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c12c(noc2CCN(C(=O)c2nc(nc(c2)C(C)C)N)C1)c1c(F)cccc1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F)C(C)C
• InChI: InChI=1S/C20H20FN5O2/c1-11(2)15-9-16(24-20(22)23-15)19(27)26-8-7-17-13(10-26)18(25-28-17)12-5-3-4-6-14(12)21/h3-6,9,11H,7-8,10H2,1-2H3,(H2,22,23,24)
• InChIKey: ZWVJDPSULMDTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-6-isopropylpyrimidin-2-amine
• 别名: 4-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-6-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.130316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.953862
• LogD (pH = 7.4): 2.9543092
• Log P: 2.954315
• 摩尔折射率: 103.9941 cm^3
• 极化性: 38.97409 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.95
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 2