6-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 398417
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(C(=O)N)cncc1N1CC(CN(Cc2oc(cc2)CO)CC1)O
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H21N5O4/c17-16(24)14-5-18-6-15(19-14)21-4-3-20(7-11(23)8-21)9-12-1-2-13(10-22)25-12/h1-2,5-6,11,22-23H,3-4,7-10H2,(H2,17,24)
• InChIKey: ICQQOGSDWIOAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: 6-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)pyrazine-2-carboxamide
• 别名: 6-(6-hydroxy-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1,4-diazepan-1-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.065665
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2530043
• LogD (pH = 7.4): -1.6643597
• Log P: -1.3689513
• 摩尔折射率: 90.9022 cm^3
• 极化性: 34.00579 Å^3
• 极化表面积: 128.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.02
• LOG S: -2.17
• 极化表面积: 128.95 Å^2
• 可自由旋转的化学键: 5