5-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)pentan-1-ol

• ChemBase编号: 327980
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(c2c(nc(nc2)NCCCCCO)CC1)c1ccccc1
• Canonical SMILES: OCCCCCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C17H22N4O/c22-12-6-2-5-10-18-17-19-13-16-15(20-17)9-11-21(16)14-7-3-1-4-8-14/h1,3-4,7-8,13,22H,2,5-6,9-12H2,(H,18,19,20)
• InChIKey: NPDCPFPLBQFXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)pentan-1-ol
• IUPAC传统名: 5-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)pentan-1-ol
• 别名: 5-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]pentan-1-ol

理论计算性质

JChem

• Acid pKa: 16.843914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2551663
• LogD (pH = 7.4): 2.266259
• Log P: 2.2664025
• 摩尔折射率: 89.3801 cm^3
• 极化性: 33.109818 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.42
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7