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

• ChemBase编号: 451823
• 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)N1C[C@H]([C@H](CC1)CO)O)ncn(c2=O)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C15H19N3O4S/c1-8-11-13(16-7-17(2)14(11)21)23-12(8)15(22)18-4-3-9(6-19)10(20)5-18/h7,9-10,19-20H,3-6H2,1-2H3/t9-,10-/m1/s1
• InChIKey: ZFIZQASPWOLSEI-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41601327
• LogD (pH = 7.4): -0.415978
• Log P: -0.4159775
• 摩尔折射率: 87.5639 cm^3
• 极化性: 31.842318 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: -1.42
• LOG S: -1.76
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 2