4-[(furan-2-ylmethyl)amino]-5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 550301
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NCCc1ccccc1
• InChI: InChI=1S/C21H20N4O2S/c1-14-17-19(23-12-16-8-5-11-27-16)24-13-25-21(17)28-18(14)20(26)22-10-9-15-6-3-2-4-7-15/h2-8,11,13H,9-10,12H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: AOAXMYWWCWWQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(furan-2-ylmethyl)amino]-5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-furylmethyl)amino]-5-methyl-N-(2-phenylethyl)thieno[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): 3.8771098
• LogD (pH = 7.4): 3.8784719
• Log P: 3.8784893
• 摩尔折射率: 111.6938 cm^3
• 极化性: 41.382793 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: 3.99
• LOG S: -6.08
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7