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

• ChemBase编号: 825223
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(noc2CCN(C(=O)c2nc(nc(c2)C)C)C1)c1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-12-10-16(21-13(2)20-12)19(24)23-9-8-17-15(11-23)18(22-25-17)14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: AVYBRJXEJRKYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrimidine
• 别名: 5-[(2,6-dimethyl-4-pyrimidinyl)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): 2.3306935
• LogD (pH = 7.4): 2.330795
• Log P: 2.3307962
• 摩尔折射率: 94.5543 cm^3
• 极化性: 36.2248 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.51
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2