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

• ChemBase编号: 593082
• 分子式: C21H19FN4O2S
• 平均质量: 410.4645632
• 单一同位素质量: 410.12127509
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)NCc1ccco1
• InChI: InChI=1S/C21H19FN4O2S/c1-13-17-19(23-9-8-14-5-2-3-7-16(14)22)25-12-26-21(17)29-18(13)20(27)24-11-15-6-4-10-28-15/h2-7,10,12H,8-9,11H2,1H3,(H,24,27)(H,23,25,26)
• InChIKey: ICCGFYDFBYZQCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.019634
• LogD (pH = 7.4): 4.0211716
• Log P: 4.021191
• 摩尔折射率: 111.9102 cm^3
• 极化性: 41.009464 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: 4.66
• LOG S: -6.26
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7