5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 755717
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=c1cc(CN2CCOCC(C2)(O)CN2CCCC2)[nH]c2n1ncn2
• InChI: InChI=1S/C16H24N6O3/c23-14-7-13(19-15-17-12-18-22(14)15)8-21-5-6-25-11-16(24,10-21)9-20-3-1-2-4-20/h7,12,24H,1-6,8-11H2,(H,17,18,19)
• InChIKey: UMIKXFCYJBNPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.496926
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.245618
• LogD (pH = 7.4): -2.9131103
• Log P: -0.93553627
• 摩尔折射率: 95.7973 cm^3
• 极化性: 35.2343 Å^3
• 极化表面积: 95.75 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: 7
• 质子供体: 2
• Log P: 1.2
• LOG S: -0.09
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 4