N-[2-(1H-imidazol-4-yl)ethyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase编号: 767044
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: N1(c2c(nc(nc2)NCCc2nc[nH]c2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H18N6/c1-2-4-14(5-3-1)23-9-7-15-16(23)11-20-17(22-15)19-8-6-13-10-18-12-21-13/h1-5,10-12H,6-9H2,(H,18,21)(H,19,20,22)
• InChIKey: KVFGLVZOKXCGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.447647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99905175
• LogD (pH = 7.4): 1.7869768
• Log P: 1.859101
• 摩尔折射率: 90.7214 cm^3
• 极化性: 33.298286 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