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

• ChemBase编号: 555403
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C22H22N4O2S/c1-15-18-20(23-13-17-9-6-12-28-17)24-14-25-21(18)29-19(15)22(27)26(2)11-10-16-7-4-3-5-8-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24,25)
• InChIKey: UTOJZUQLKLACKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.228191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1008034
• LogD (pH = 7.4): 4.102148
• Log P: 4.102165
• 摩尔折射率: 116.5905 cm^3
• 极化性: 43.221832 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 3.68
• LOG S: -5.02
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7