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

• ChemBase编号: 860742
• 分子式: C22H26FN5O2S
• 平均质量: 443.5375432
• 单一同位素质量: 443.17912432
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C22H26FN5O2S/c1-15-18-20(25-13-16-4-2-5-17(23)12-16)26-14-27-22(18)31-19(15)21(29)24-6-3-7-28-8-10-30-11-9-28/h2,4-5,12,14H,3,6-11,13H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: ZIUOQKSWRCDTOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3755981
• LogD (pH = 7.4): 2.6841269
• Log P: 2.807914
• 摩尔折射率: 122.1107 cm^3
• 极化性: 45.313923 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.88
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8