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

• ChemBase编号: 476126
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1(c2c(C#N)nccn2)CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)C1CCOCC1
• InChI: InChI=1S/C15H21N5O2/c16-9-14-15(18-4-3-17-14)20-6-5-19(10-13(21)11-20)12-1-7-22-8-2-12/h3-4,12-13,21H,1-2,5-8,10-11H2
• InChIKey: PAIYPHSMFDPTFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498945
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0780435
• LogD (pH = 7.4): -1.3077064
• Log P: -0.3396804
• 摩尔折射率: 82.324 cm^3
• 极化性: 31.346144 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.08
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 2