1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(1H-imidazole-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 846822
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: N1(C(=O)c2ncc[nH]2)CC(CN(Cc2cnc(nc2)NCC)CC1)O
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(CC(C1)O)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H23N7O2/c1-2-17-16-20-7-12(8-21-16)9-22-5-6-23(11-13(24)10-22)15(25)14-18-3-4-19-14/h3-4,7-8,13,24H,2,5-6,9-11H2,1H3,(H,18,19)(H,17,20,21)
• InChIKey: GPFSCOOYMSTWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(1H-imidazole-2-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(1H-imidazole-2-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(1H-imidazol-2-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.819727
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8327067
• LogD (pH = 7.4): -0.9805203
• Log P: -0.9435674
• 摩尔折射率: 95.5397 cm^3
• 极化性: 35.13386 Å^3
• 极化表面积: 110.27 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: -1.54
• LOG S: -1.71
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 5