6-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 487843
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c12c(sc(c1C)C(=O)N1CCC(CC1)(O)CO)ncn(c2=O)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C15H19N3O4S/c1-9-10-12(16-8-17(2)13(10)20)23-11(9)14(21)18-5-3-15(22,7-19)4-6-18/h8,19,22H,3-7H2,1-2H3
• InChIKey: JVLLJFVEXNONHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6096003
• LogD (pH = 7.4): -0.6095653
• Log P: -0.60956466
• 摩尔折射率: 87.6651 cm^3
• 极化性: 31.84232 Å^3
• 极化表面积: 93.44 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: 2
• Log P: -1.09
• LOG S: -2.04
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2