3,5-dimethyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 788289
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c12c(sc(c1C)C(=O)NCc1nn3c(c1)CNCC3)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6O2S/c1-9-12-15(19-8-21(2)16(12)24)25-13(9)14(23)18-6-10-5-11-7-17-3-4-22(11)20-10/h5,8,17H,3-4,6-7H2,1-2H3,(H,18,23)
• InChIKey: LVIDFHHVTOORPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-4-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-4-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.431871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9392955
• LogD (pH = 7.4): -0.27093834
• Log P: 0.15566303
• 摩尔折射率: 107.0125 cm^3
• 极化性: 34.702003 Å^3
• 极化表面积: 91.62 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: 2
• Log P: -0.91
• LOG S: -2.35
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3