6-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 335537
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c12c(c(c(s1)C(=O)N1CC(c3cc(ncn3)O)CCC1)C)c(=O)[nH]cn2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C17H17N5O3S/c1-9-13-15(24)20-8-21-16(13)26-14(9)17(25)22-4-2-3-10(6-22)11-5-12(23)19-7-18-11/h5,7-8,10H,2-4,6H2,1H3,(H,18,19,23)(H,20,21,24)
• InChIKey: STPPFHDBGIDBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.784068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.539345
• LogD (pH = 7.4): 1.5378097
• Log P: 1.5393946
• 摩尔折射率: 98.0546 cm^3
• 极化性: 35.304092 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 2