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

• ChemBase编号: 408365
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: c12c(N(Cc3n(ccn3)CC)C)ncnc1[nH]cc2
• Canonical SMILES: CCn1ccnc1CN(c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C13H16N6/c1-3-19-7-6-14-11(19)8-18(2)13-10-4-5-15-12(10)16-9-17-13/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)
• InChIKey: VLYUVHOIAFCKBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.521926
• LogD (pH = 7.4): 1.276044
• Log P: 1.4781145
• 摩尔折射率: 75.0432 cm^3
• 极化性: 27.9101 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.31
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4