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

• ChemBase编号: 859866
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: N1(c2c(nc(nc2)NCc2n(cnc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCn1cncc1CNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H20N6/c1-2-23-13-19-10-15(23)11-20-18-21-12-17-16(22-18)8-9-24(17)14-6-4-3-5-7-14/h3-7,10,12-13H,2,8-9,11H2,1H3,(H,20,21,22)
• InChIKey: JIVSGWXBLFWFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.533136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5552151
• LogD (pH = 7.4): 2.0081658
• Log P: 2.0411017
• 摩尔折射率: 96.067 cm^3
• 极化性: 35.13233 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.25
• LOG S: -4.31
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5