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

• ChemBase编号: 789973
• 分子式: C23H22FN5OS
• 平均质量: 435.5170832
• 单一同位素质量: 435.15290957
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)NCCc1cccnc1
• InChI: InChI=1S/C23H22FN5OS/c1-15-19-21(26-12-9-17-6-2-3-7-18(17)24)28-14-29-23(19)31-20(15)22(30)27-11-8-16-5-4-10-25-13-16/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: ODDVNAHQVDGFMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.93948
• LogD (pH = 7.4): 4.030608
• Log P: 4.0319333
• 摩尔折射率: 122.1174 cm^3
• 极化性: 45.052364 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.9
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8