N-[(1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 483829
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H18N4O4S/c23-15(14-4-2-7-26-14)19-9-12-3-1-5-21(11-12)16(24)13-10-20-18-22(17(13)25)6-8-27-18/h2,4,6-8,10,12H,1,3,5,9,11H2,(H,19,23)
• InChIKey: CLPHKVQBKXNYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}piperidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-({1-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]piperidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5614691
• LogD (pH = 7.4): 0.56146926
• Log P: 0.5614693
• 摩尔折射率: 100.1114 cm^3
• 极化性: 37.64434 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -2.05
• 极化表面积: 96.92 Å^2
• 可自由旋转的化学键: 4