N-[(3-fluorophenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 418667
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H19FN4OS/c1-12-15-17(21-10-13-5-4-6-14(20)9-13)22-11-23-18(15)26-16(12)19(25)24-7-2-3-8-24/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,22,23)
• InChIKey: FJJXTVYWYKMZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(3-fluorobenzyl)-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.506332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5758662
• LogD (pH = 7.4): 3.5772657
• Log P: 3.5772836
• 摩尔折射率: 102.5894 cm^3
• 极化性: 37.561157 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4