1-[6-hydroxy-4-(4-methylpyrimidine-5-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 333419
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: C(=O)(N1CC(CN(C(=O)C)CC1)O)c1c(ncnc1)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C13H18N4O3/c1-9-12(5-14-8-15-9)13(20)17-4-3-16(10(2)18)6-11(19)7-17/h5,8,11,19H,3-4,6-7H2,1-2H3
• InChIKey: FEDWVDVVXGTRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(4-methylpyrimidine-5-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(4-methylpyrimidine-5-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-[(4-methylpyrimidin-5-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0772452
• LogD (pH = 7.4): -2.0772233
• Log P: -2.077223
• 摩尔折射率: 72.4694 cm^3
• 极化性: 27.225496 Å^3
• 极化表面积: 86.63 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: -2.53
• LOG S: -0.38
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1