N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 428061
• 分子式: C21H33N5OS
• 平均质量: 403.58462
• 单一同位素质量: 403.2405817
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCC1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCC1)CCN(CC)CC
• InChI: InChI=1S/C21H33N5OS/c1-5-24(6-2)13-14-25(7-3)21(27)18-16(4)17-19(22-15-23-20(17)28-18)26-11-9-8-10-12-26/h15H,5-14H2,1-4H3
• InChIKey: LLRMCGOAGXRBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-5-methyl-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): 0.6706534
• LogD (pH = 7.4): 2.2593074
• Log P: 3.8790114
• 摩尔折射率: 118.8611 cm^3
• 极化性: 44.540176 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4