1-(6-hydroxy-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 533519
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C14H17N5O3/c1-10(20)17-5-6-18(8-11(21)7-17)13(22)12-9-19-4-2-3-15-14(19)16-12/h2-4,9,11,21H,5-8H2,1H3
• InChIKey: IRYGDTAQERICEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0651953
• LogD (pH = 7.4): -2.0651836
• Log P: -2.0651834
• 摩尔折射率: 79.5732 cm^3
• 极化性: 29.34809 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.37
• LOG S: -0.7
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 1