4-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepane-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 590565
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N1(C(=O)C2(C#N)CCOCC2)CC(CN(c2cc(ncn2)N)CC1)O
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCN(CC(C1)O)c1ncnc(c1)N
• InChI: InChI=1S/C16H22N6O3/c17-10-16(1-5-25-6-2-16)15(24)22-4-3-21(8-12(23)9-22)14-7-13(18)19-11-20-14/h7,11-12,23H,1-6,8-9H2,(H2,18,19,20)
• InChIKey: XAHGZHMMIYIDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepane-1-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepane-1-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[4-(6-aminopyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.480576
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3282895
• LogD (pH = 7.4): -1.0156302
• Log P: -0.811891
• 摩尔折射率: 92.7103 cm^3
• 极化性: 33.929333 Å^3
• 极化表面积: 128.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.73
• 极化表面积: 128.6 Å^2
• 可自由旋转的化学键: 2