1-(2-methoxyethyl)-N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)pyrrolidine-3-carboxamide

• ChemBase编号: 578547
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)C3CN(CC3)CCOC)cccc1)c(cs2)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C20H23N5O3S/c1-13-12-29-20-22-19(27)17(23-25(13)20)15-5-3-4-6-16(15)21-18(26)14-7-8-24(11-14)9-10-28-2/h3-6,12,14H,7-11H2,1-2H3,(H,21,26)
• InChIKey: DDIDTJAGIHVZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.729755
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0141511
• LogD (pH = 7.4): 0.7590762
• Log P: 1.6732818
• 摩尔折射率: 115.1205 cm^3
• 极化性: 42.863842 Å^3
• 极化表面积: 86.6 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.75
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6