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

• ChemBase编号: 724206
• 分子式: C22H20FN5OS
• 平均质量: 421.4905032
• 单一同位素质量: 421.13725951
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H20FN5OS/c1-14-18-20(25-11-9-15-6-2-3-8-17(15)23)27-13-28-22(18)30-19(14)21(29)26-12-16-7-4-5-10-24-16/h2-8,10,13H,9,11-12H2,1H3,(H,26,29)(H,25,27,28)
• InChIKey: OZVGDOAUYPJQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-(2-pyridinylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.805217
• LogD (pH = 7.4): 3.824493
• Log P: 3.824744
• 摩尔折射率: 116.8402 cm^3
• 极化性: 43.215042 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.98
• LOG S: -6.66
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7