5-{[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 520373
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: N1(c2cc(ncn2)O)CC(CN(Cc2oc(C(=O)NC)cc2)CC1)O
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCN(CC(C1)O)c1ncnc(c1)O
• InChI: InChI=1S/C16H21N5O4/c1-17-16(24)13-3-2-12(25-13)9-20-4-5-21(8-11(22)7-20)14-6-15(23)19-10-18-14/h2-3,6,10-11,22H,4-5,7-9H2,1H3,(H,17,24)(H,18,19,23)
• InChIKey: MFDYNKRJWFKABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.07144
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3873062
• LogD (pH = 7.4): -0.083573796
• Log P: 0.038950935
• 摩尔折射率: 92.6275 cm^3
• 极化性: 33.99514 Å^3
• 极化表面积: 114.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -2.18
• LOG S: -1.18
• 极化表面积: 114.96 Å^2
• 可自由旋转的化学键: 4