3-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 712928
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: N1(c2c(C#N)nccn2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C15H16N6O/c16-9-14-15(19-6-5-18-14)21-8-7-20(10-13(22)11-21)12-1-3-17-4-2-12/h1-6,13,22H,7-8,10-11H2
• InChIKey: UMSLWBJGNZLKRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
• 别名: 3-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.485495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6102837
• LogD (pH = 7.4): -0.45868552
• Log P: 0.37258127
• 摩尔折射率: 82.1901 cm^3
• 极化性: 30.469055 Å^3
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.67
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 2