1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 347550
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12c(N3CC(C(=O)c4c(ccs4)C)CCC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H18N4O2S/c1-10-5-7-24-15(10)14(22)12-4-3-6-21(8-12)16-13-17(19-9-18-16)23-11(2)20-13/h5,7,9,12H,3-4,6,8H2,1-2H3
• InChIKey: OZARUWXOQQZRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: [1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-yl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.34893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9987614
• LogD (pH = 7.4): 2.998941
• Log P: 2.998943
• 摩尔折射率: 92.4989 cm^3
• 极化性: 34.717655 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: 1.58
• LOG S: -3.05
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3