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

• ChemBase编号: 692785
• 分子式: C25H26FN3O4S
• 平均质量: 483.5550432
• 单一同位素质量: 483.16280555
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)SCC(=O)OC)c3ccc(cc3)F)CCC2)c(oc(c1)C)C
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cc(oc1C)C)c1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O4S/c1-15-11-20(16(2)33-15)24(31)29-10-4-5-18(13-29)23-21(17-6-8-19(26)9-7-17)12-27-25(28-23)34-14-22(30)32-3/h6-9,11-12,18H,4-5,10,13-14H2,1-3H3
• InChIKey: NHISQISIOZVDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• IUPAC传统名: methyl 2-({4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• 别名: methyl {[4-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-pyrimidinyl]thio}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8535347
• LogD (pH = 7.4): 3.8535495
• Log P: 3.8535497
• 摩尔折射率: 129.6994 cm^3
• 极化性: 49.841362 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -7.22
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6