N-(2-methoxyethyl)-N,5-dimethyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 615199
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCC1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCC1)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-13-15(21-7-5-4-6-8-21)18-11-19-16(13)24-14(12)17(22)20(2)9-10-23-3/h11H,4-10H2,1-3H3
• InChIKey: GVTIZJIQTQWHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,5-dimethyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N,5-dimethyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-N,5-dimethyl-4-(1-piperidinyl)thieno[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): 2.7417936
• LogD (pH = 7.4): 2.7429528
• Log P: 2.7429676
• 摩尔折射率: 97.6397 cm^3
• 极化性: 36.36609 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4