2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 565952
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: c1(nc(ccn1)N)N1CC(CN(CC(=O)Nc2noc(c2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)CC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C15H21N7O3/c1-10-6-13(20-25-10)19-14(24)9-21-4-5-22(8-11(23)7-21)15-17-3-2-12(16)18-15/h2-3,6,11,23H,4-5,7-9H2,1H3,(H2,16,17,18)(H,19,20,24)
• InChIKey: RXUMRDQZKBCDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.057108
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.3193706
• LogD (pH = 7.4): -0.15609367
• Log P: -0.110268995
• 摩尔折射率: 95.3905 cm^3
• 极化性: 33.786392 Å^3
• 极化表面积: 133.64 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: 3
• Log P: 0.35
• LOG S: -3.34
• 极化表面积: 133.64 Å^2
• 可自由旋转的化学键: 4