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

• ChemBase编号: 714123
• 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)NCCc1nc(nc(c1)O)C)ncn(c2=O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2sc3c(c2C)c(=O)n(cn3)C)nc(n1)C
• InChI: InChI=1S/C16H17N5O3S/c1-8-12-15(18-7-21(3)16(12)24)25-13(8)14(23)17-5-4-10-6-11(22)20-9(2)19-10/h6-7H,4-5H2,1-3H3,(H,17,23)(H,19,20,22)
• InChIKey: SEVXJNNVGRARIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.998044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2319477
• LogD (pH = 7.4): 1.2319869
• Log P: 1.2319982
• 摩尔折射率: 95.2351 cm^3
• 极化性: 34.116627 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.21
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 4