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

• ChemBase编号: 453851
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H21FN4OS/c1-13-16-18(22-11-14-6-5-7-15(21)10-14)23-12-24-19(16)27-17(13)20(26)25-8-3-2-4-9-25/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,22,23,24)
• InChIKey: JJGMJBARVYPQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(3-fluorobenzyl)-5-methyl-6-(1-piperidinylcarbonyl)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): 4.020435
• LogD (pH = 7.4): 4.0218344
• Log P: 4.0218525
• 摩尔折射率: 107.1904 cm^3
• 极化性: 39.395607 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: 3.75
• LOG S: -5.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4