N-[2-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 330431
• 分子式: C21H19FN4O2S
• 平均质量: 410.4645632
• 单一同位素质量: 410.12127509
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C21H19FN4O2S/c1-13-17-19(24-11-16-3-2-10-28-16)25-12-26-21(17)29-18(13)20(27)23-9-8-14-4-6-15(22)7-5-14/h2-7,10,12H,8-9,11H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: WXUVLITYKJUIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0198116
• LogD (pH = 7.4): 4.021174
• Log P: 4.021191
• 摩尔折射率: 111.9102 cm^3
• 极化性: 41.08135 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.14
• LOG S: -6.44
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7