1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1,3-oxazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 365418
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: N1(C(=O)c2ocnc2)CC(CN(c2cc(ncn2)NCCO)CC1)O
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC(C1)O)C(=O)c1cnco1
• InChI: InChI=1S/C15H20N6O4/c22-4-1-17-13-5-14(19-9-18-13)20-2-3-21(8-11(23)7-20)15(24)12-6-16-10-25-12/h5-6,9-11,22-23H,1-4,7-8H2,(H,17,18,19)
• InChIKey: AXNYAZFMGAAOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1,3-oxazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1,3-oxazole-5-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(1,3-oxazol-5-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.447157
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.1056564
• LogD (pH = 7.4): -1.8564807
• Log P: -1.7108836
• 摩尔折射率: 91.8052 cm^3
• 极化性: 32.81537 Å^3
• 极化表面积: 127.85 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: -2.32
• LOG S: -1.07
• 极化表面积: 127.85 Å^2
• 可自由旋转的化学键: 5