6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 483381
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c12c(sc(c1C)C(=O)N1Cc3c(C1)cnn3CCO)ncn(c2=O)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C16H17N5O3S/c1-9-12-14(17-8-19(2)15(12)23)25-13(9)16(24)20-6-10-5-18-21(3-4-22)11(10)7-20/h5,8,22H,3-4,6-7H2,1-2H3
• InChIKey: WSVFEFSPBGHGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.027915386
• LogD (pH = 7.4): -0.027832456
• Log P: -0.027831394
• 摩尔折射率: 105.9993 cm^3
• 极化性: 33.848724 Å^3
• 极化表面积: 91.03 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: 1
• Log P: -1.33
• LOG S: -2.0
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3