1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

• ChemBase编号: 754402
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CN(Cc2oc(cc2)CO)CC1)O
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCN(CC(C1)O)Cc1ccc(o1)CO
• InChI: InChI=1S/C17H25N5O3/c1-12-7-16(18-2)20-17(19-12)22-6-5-21(8-13(24)9-22)10-14-3-4-15(11-23)25-14/h3-4,7,13,23-24H,5-6,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: YYTXVVTZMOLVMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.657905
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.060643
• LogD (pH = 7.4): -0.2623956
• Log P: 0.18932691
• 摩尔折射率: 97.9052 cm^3
• 极化性: 35.84139 Å^3
• 极化表面积: 97.89 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: 6
• 质子供体: 3
• Log P: 1.23
• LOG S: -1.78
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 5