4-(hydroxymethyl)-1-(5-methylpyrazine-2-carbonyl)azepan-4-ol

• ChemBase编号: 643537
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C13H19N3O3/c1-10-7-15-11(8-14-10)12(18)16-5-2-3-13(19,9-17)4-6-16/h7-8,17,19H,2-6,9H2,1H3
• InChIKey: MDEGYDRFYXVKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(5-methylpyrazine-2-carbonyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-methylpyrazine-2-carbonyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-methyl-2-pyrazinyl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5777986
• LogD (pH = 7.4): -1.5777973
• Log P: -1.5777972
• 摩尔折射率: 69.3863 cm^3
• 极化性: 26.607517 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: -1.62
• LOG S: -1.06
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2