N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 452302
• 分子式: C27H23FN6O2S
• 平均质量: 514.5739232
• 单一同位素质量: 514.15872323
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1c(=O)n2c(nc1)cccc2)Cc1ccccc1)C
• Canonical SMILES: Fc1ccccc1CSc1nnc(n1C)C(NC(=O)c1cnc2n(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H23FN6O2S/c1-33-24(31-32-27(33)37-17-19-11-5-6-12-21(19)28)22(15-18-9-3-2-4-10-18)30-25(35)20-16-29-23-13-7-8-14-34(23)26(20)36/h2-14,16,22H,15,17H2,1H3,(H,30,35)
• InChIKey: HABVZHOSHSFTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -7.03
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.7853663
• LogD (pH = 7.4): 3.78537
• Log P: 3.7853916
• 摩尔折射率: 143.9529 cm^3
• 极化性: 53.017693 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 11.657232
• 质子受体: 5