N-[2-(1H-imidazol-2-yl)ethyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 633510
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: N1(c2c(nc(nc2)NCCc2ncc[nH]2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)NCCc1ncc[nH]1
• InChI: InChI=1S/C17H18N6/c1-2-4-13(5-3-1)23-11-7-14-15(23)12-21-17(22-14)20-8-6-16-18-9-10-19-16/h1-5,9-10,12H,6-8,11H2,(H,18,19)(H,20,21,22)
• InChIKey: KYVMGMBGWFQEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.639976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8428985
• LogD (pH = 7.4): 1.6476145
• Log P: 1.8507956
• 摩尔折射率: 90.5706 cm^3
• 极化性: 33.297222 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.1
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5