methyl 2-({4-[1-(2-acetamidoacetyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate

• ChemBase编号: 384908
• 分子式: C22H25FN4O4S
• 平均质量: 460.5217032
• 单一同位素质量: 460.15805452
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)CNC(=O)C)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)CNC(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O4S/c1-14(28)24-11-19(29)27-9-3-4-16(12-27)21-18(15-5-7-17(23)8-6-15)10-25-22(26-21)32-13-20(30)31-2/h5-8,10,16H,3-4,9,11-13H2,1-2H3,(H,24,28)
• InChIKey: BXZLYXFUPGPVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[1-(2-acetamidoacetyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• IUPAC传统名: methyl 2-({4-[1-(2-acetamidoacetyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• 别名: methyl {[4-[1-(N-acetylglycyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-pyrimidinyl]thio}acetate

理论计算性质

JChem

• Acid pKa: 12.555367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3547089
• LogD (pH = 7.4): 1.3547211
• Log P: 1.3547239
• 摩尔折射率: 119.0196 cm^3
• 极化性: 46.8172 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.81
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7