6-[4-(furan-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 735650
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: N1(C(=O)c2occc2)CC(CN(c2nc(C(=O)N)cnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cncc(n1)C(=O)N)C(=O)c1ccco1
• InChI: InChI=1S/C15H17N5O4/c16-14(22)11-6-17-7-13(18-11)19-3-4-20(9-10(21)8-19)15(23)12-2-1-5-24-12/h1-2,5-7,10,21H,3-4,8-9H2,(H2,16,22)
• InChIKey: YEVGIGFKIFQPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(furan-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-(furan-2-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• 别名: 6-[4-(2-furoyl)-6-hydroxy-1,4-diazepan-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.171868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1650078
• LogD (pH = 7.4): -1.1650064
• Log P: -1.165007
• 摩尔折射率: 84.5379 cm^3
• 极化性: 31.08855 Å^3
• 极化表面积: 125.79 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.34
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 3