5-(3-fluorophenyl)-4-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]-2-[(2-methoxyethyl)sulfanyl]pyrimidine

• ChemBase编号: 606081
• 分子式: C22H24FN5O2S
• 平均质量: 441.5216632
• 单一同位素质量: 441.16347425
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cnc(n3)SCCOC)CC2)nc[nH]c1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)c1c[nH]cn1)c1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O2S/c1-30-9-10-31-22-25-12-18(16-3-2-4-17(23)11-16)20(27-22)15-5-7-28(8-6-15)21(29)19-13-24-14-26-19/h2-4,11-15H,5-10H2,1H3,(H,24,26)
• InChIKey: DKAHSFKMTBAFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-4-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]-2-[(2-methoxyethyl)sulfanyl]pyrimidine
• IUPAC传统名: 5-(3-fluorophenyl)-4-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]-2-[(2-methoxyethyl)sulfanyl]pyrimidine
• 别名: 5-(3-fluorophenyl)-4-[1-(1H-imidazol-4-ylcarbonyl)-4-piperidinyl]-2-[(2-methoxyethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 10.883086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7996502
• LogD (pH = 7.4): 2.8062253
• Log P: 2.8064501
• 摩尔折射率: 119.8688 cm^3
• 极化性: 46.176544 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.72
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6