2-(5-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 460779
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: n1c(noc1Cc1n2c(=NCCC2)sc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C14H13N5OS/c1-2-5-15-11(4-1)13-17-12(20-18-13)8-10-9-21-14-16-6-3-7-19(10)14/h1-2,4-5,9H,3,6-8H2
• InChIKey: KBYMYNMNIGHSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5715726
• LogD (pH = 7.4): 1.7483617
• Log P: 1.8397127
• 摩尔折射率: 93.2842 cm^3
• 极化性: 30.984009 Å^3
• 极化表面积: 67.41 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: 0
• Log P: 1.25
• LOG S: -2.45
• 极化表面积: 67.41 Å^2
• 可自由旋转的化学键: 3