1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 449869
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCC(C1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10-6-8-25-16(10)15(23)13-5-4-7-22(9-13)17-14-11(2)21-24-18(14)20-12(3)19-17/h6,8,13H,4-5,7,9H2,1-3H3
• InChIKey: LWHQXKDNLPTUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: [1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.349538
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.742843
• LogD (pH = 7.4): 3.742935
• Log P: 3.742936
• 摩尔折射率: 98.3787 cm^3
• 极化性: 36.476765 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: 1.41
• LOG S: -3.0
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3