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

• ChemBase编号: 542216
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)F)C
• InChI: InChI=1S/C19H21FN4OS/c1-11(2)8-22-18(25)16-12(3)15-17(23-10-24-19(15)26-16)21-9-13-5-4-6-14(20)7-13/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: SIQXMBTVSCOUAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1906753
• LogD (pH = 7.4): 4.1920953
• Log P: 4.1921134
• 摩尔折射率: 103.8959 cm^3
• 极化性: 38.279934 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 4.32
• LOG S: -6.05
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5