1-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 720261
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nc(ccn1)N)N1CC(CN(C(=O)Cc2cnccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)C(=O)Cc1cccnc1
• InChI: InChI=1S/C16H20N6O2/c17-14-3-5-19-16(20-14)22-7-6-21(10-13(23)11-22)15(24)8-12-2-1-4-18-9-12/h1-5,9,13,23H,6-8,10-11H2,(H2,17,19,20)
• InChIKey: OMXHLZIKOGIZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 1-(4-aminopyrimidin-2-yl)-4-(pyridin-3-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477881
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6678591
• LogD (pH = 7.4): -0.5138362
• Log P: -0.33755672
• 摩尔折射率: 90.9596 cm^3
• 极化性: 33.538322 Å^3
• 极化表面积: 108.47 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: 2
• Log P: -0.04
• LOG S: -1.57
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 3