4-methyl-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 356383
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(noc2CCN(C(=O)c2c(nc(nc2)C(C)C)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-13(2)20-22-11-16(14(3)23-20)21(26)25-10-9-18-17(12-25)19(24-27-18)15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: JVEJIRWBMUKGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrimidine
• 别名: 5-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.129201
• LogD (pH = 7.4): 3.1293132
• Log P: 3.1293147
• 摩尔折射率: 104.1277 cm^3
• 极化性: 39.90388 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.4
• LOG S: -3.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3