N-(1,4-oxazepan-6-ylmethyl)-9H-purin-6-amine

• ChemBase编号: 549518
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c12c([nH]cn1)ncnc2NCC1CNCCOC1
• Canonical SMILES: C1CNCC(CO1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H16N6O/c1-2-18-5-8(3-12-1)4-13-10-9-11(15-6-14-9)17-7-16-10/h6-8,12H,1-5H2,(H2,13,14,15,16,17)
• InChIKey: GNUVIQRQPUXWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-9H-purin-6-amine
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-9H-purin-6-amine
• 别名: N-(1,4-oxazepan-6-ylmethyl)-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 10.034995
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.0760117
• LogD (pH = 7.4): -2.8661647
• Log P: -1.2016326
• 摩尔折射率: 68.449 cm^3
• 极化性: 25.8949 Å^3
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -1.0
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 3