N-[2-(diethylamino)ethyl]-4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 425391
• 分子式: C21H26FN5OS
• 平均质量: 415.5274432
• 单一同位素质量: 415.1842097
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(F)cccc1)C)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1F)CC
• InChI: InChI=1S/C21H26FN5OS/c1-4-27(5-2)11-10-23-20(28)18-14(3)17-19(25-13-26-21(17)29-18)24-12-15-8-6-7-9-16(15)22/h6-9,13H,4-5,10-12H2,1-3H3,(H,23,28)(H,24,25,26)
• InChIKey: PLNDQJNCKGCPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-4-{[(2-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-4-[(2-fluorobenzyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.611152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4572117
• LogD (pH = 7.4): 2.0319781
• Log P: 3.6800706
• 摩尔折射率: 117.668 cm^3
• 极化性: 43.48094 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.33
• LOG S: -4.92
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6