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

• ChemBase编号: 769982
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C15H19N5O2/c21-14-9-19(13-1-3-16-4-2-13)5-6-20(10-14)15(22)7-12-8-17-11-18-12/h1-4,8,11,14,21H,5-7,9-10H2,(H,17,18)
• InChIKey: SMTINWJHFWQWLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.984738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.290661
• LogD (pH = 7.4): -1.4590378
• Log P: -0.5909836
• 摩尔折射率: 81.9182 cm^3
• 极化性: 30.994104 Å^3
• 极化表面积: 85.35 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: 2
• Log P: -1.54
• LOG S: -1.39
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3