1-[4-(3,6-dimethylpyrazin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 540082
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1(c2nc(cnc2C)C)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(C)cnc1C)C(=O)C
• InChI: InChI=1S/C13H20N4O2/c1-9-6-14-10(2)13(15-9)17-5-4-16(11(3)18)7-12(19)8-17/h6,12,19H,4-5,7-8H2,1-3H3
• InChIKey: JBQFMJSNHBOWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(3,6-dimethyl-2-pyrazinyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.053728
• LogD (pH = 7.4): -1.0531853
• Log P: -1.0531783
• 摩尔折射率: 71.9531 cm^3
• 极化性: 27.233044 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 1