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

• ChemBase编号: 746547
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(noc2CCN(C(=O)c2c(nc(nc2)C2CC2)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-13-16(11-22-20(23-13)15-7-8-15)21(26)25-10-9-18-17(12-25)19(24-27-18)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3
• InChIKey: OXUJWSKJPDTTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrimidine
• 别名: 5-[(2-cyclopropyl-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): 2.6587853
• LogD (pH = 7.4): 2.658879
• Log P: 2.6588802
• 摩尔折射率: 102.3255 cm^3
• 极化性: 39.17481 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: 0.89
• LOG S: -2.59
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3