N-[1-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 603401
• 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)NC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C21H19FN4O2S/c1-12-17-19(23-10-16-4-3-9-28-16)24-11-25-21(17)29-18(12)20(27)26-13(2)14-5-7-15(22)8-6-14/h3-9,11,13H,10H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: BSGKEYXTAICKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)ethyl]-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 4.32
• LOG S: -6.3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 4.147731
• LogD (pH = 7.4): 4.1490874
• Log P: 4.149105
• 摩尔折射率: 111.574 cm^3
• 极化性: 41.07898 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.702253
• 质子受体: 4
• 质子供体: 2