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

• ChemBase编号: 628800
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCc1ccccc1
• InChI: InChI=1S/C20H18N4O2S/c1-13-16-18(21-11-15-8-5-9-26-15)23-12-24-20(16)27-17(13)19(25)22-10-14-6-3-2-4-7-14/h2-9,12H,10-11H2,1H3,(H,22,25)(H,21,23,24)
• InChIKey: XVGLFNMQXVRQQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5884516
• LogD (pH = 7.4): 3.5898106
• Log P: 3.589828
• 摩尔折射率: 106.9388 cm^3
• 极化性: 39.542446 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.6
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6