N-[(4-hydroxyazepan-4-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 463994
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NCC1(O)CCNCCC1
• InChI: InChI=1S/C14H18N4O3S/c19-11(17-9-14(21)2-1-4-15-5-3-14)10-8-16-13-18(12(10)20)6-7-22-13/h6-8,15,21H,1-5,9H2,(H,17,19)
• InChIKey: ZJCHZPJEBCDPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.647891
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.920966
• LogD (pH = 7.4): -3.071996
• Log P: -0.7140221
• 摩尔折射率: 83.5914 cm^3
• 极化性: 32.28748 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.76
• LOG S: -0.5
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 3