N-(2-methoxyethyl)-3,5-dimethyl-4-oxo-N-(oxolan-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 840723
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: c12c(sc(c1C)C(=O)N(CC1OCCC1)CCOC)ncn(c2=O)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)CC1CCCO1
• InChI: InChI=1S/C17H23N3O4S/c1-11-13-15(18-10-19(2)16(13)21)25-14(11)17(22)20(6-8-23-3)9-12-5-4-7-24-12/h10,12H,4-9H2,1-3H3
• InChIKey: FBCQTYINJXNFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3,5-dimethyl-4-oxo-N-(oxolan-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3,5-dimethyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-3,5-dimethyl-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2102932
• LogD (pH = 7.4): 1.2103221
• Log P: 1.2103225
• 摩尔折射率: 97.0571 cm^3
• 极化性: 35.62478 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.47
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6