N-[2-(2-fluorophenyl)ethyl]-5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 454900
• 分子式: C25H30FN5O2S
• 平均质量: 483.6014032
• 单一同位素质量: 483.21042445
• SMILES: c12c(c(sc1ncnc2N1CCC(N2CCOCC2)CC1)C(=O)NCCc1c(F)cccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCC(CC1)N1CCOCC1)NCCc1ccccc1F
• InChI: InChI=1S/C25H30FN5O2S/c1-17-21-23(31-10-7-19(8-11-31)30-12-14-33-15-13-30)28-16-29-25(21)34-22(17)24(32)27-9-6-18-4-2-3-5-20(18)26/h2-5,16,19H,6-15H2,1H3,(H,27,32)
• InChIKey: NJCBKBDZYFCRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5-methyl-4-[4-(morpholin-4-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-5-methyl-4-[4-(4-morpholinyl)-1-piperidinyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.620246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6316642
• LogD (pH = 7.4): 3.2924826
• Log P: 3.6800427
• 摩尔折射率: 133.6671 cm^3
• 极化性: 50.100826 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.88
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6