2,4-dimethyl-6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrimidine

• ChemBase编号: 705700
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c12c(noc2CCN(C(=O)c2nc(nc(c2)C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H20N4O2/c1-14-12-20(25-15(2)24-14)23(28)27-11-10-21-19(13-27)22(26-29-21)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: YVRFMAUTAGKPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-(1-naphthyl)-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): 3.3315635
• LogD (pH = 7.4): 3.3316648
• Log P: 3.3316662
• 摩尔折射率: 111.0045 cm^3
• 极化性: 43.753136 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: 3.04
• LOG S: -4.87
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2