N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 545147
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(sc(c1C)C(=O)N(CCn1nc(cc1C)C)C)ncn(c2=O)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-10-8-11(2)22(19-10)7-6-20(4)17(24)14-12(3)13-15(25-14)18-9-21(5)16(13)23/h8-9H,6-7H2,1-5H3
• InChIKey: BCDRCRDXWYYJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3962053
• LogD (pH = 7.4): 1.3991834
• Log P: 1.3992214
• 摩尔折射率: 110.4925 cm^3
• 极化性: 35.643063 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.77
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4