5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 448242
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(onc(c1)C)C1N(Cc2cnc(c3sccc3)nc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H18N4OS/c1-12-8-15(22-20-12)14-4-2-6-21(14)11-13-9-18-17(19-10-13)16-5-3-7-23-16/h3,5,7-10,14H,2,4,6,11H2,1H3
• InChIKey: UOYBNPGRPUJZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6434952
• LogD (pH = 7.4): 2.297842
• Log P: 2.6708612
• 摩尔折射率: 101.3008 cm^3
• 极化性: 34.82561 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.98
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4