1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 325372
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)C)CC(CN(Cc2cnc(N(C)C)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H24N4O2/c1-12(20)19-7-6-18(10-14(21)11-19)9-13-4-5-15(16-8-13)17(2)3/h4-5,8,14,21H,6-7,9-11H2,1-3H3
• InChIKey: NQIQIFVERWCYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.810424
• LogD (pH = 7.4): -0.34458777
• Log P: -0.15684947
• 摩尔折射率: 83.4697 cm^3
• 极化性: 31.613607 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.44
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3