4-{[(3-fluorophenyl)methyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 848477
• 分子式: C20H23FN4OS
• 平均质量: 386.4862232
• 单一同位素质量: 386.1576606
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)F)C)C
• InChI: InChI=1S/C20H23FN4OS/c1-12(2)10-25(4)20(26)17-13(3)16-18(23-11-24-19(16)27-17)22-9-14-6-5-7-15(21)8-14/h5-8,11-12H,9-10H2,1-4H3,(H,22,23,24)
• InChIKey: DRWWHNQSLJTIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-fluorophenyl)methyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(3-fluorophenyl)methyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(3-fluorobenzyl)amino]-N-isobutyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.506552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4143696
• LogD (pH = 7.4): 4.4157715
• Log P: 4.4157896
• 摩尔折射率: 108.7926 cm^3
• 极化性: 40.115574 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5