N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 433271
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12c(N(Cc3c(CN(C)C)cccc3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(Cc1ccccc1CN(c1ncnc2c1cc[nH]2)C)C
• InChI: InChI=1S/C17H21N5/c1-21(2)10-13-6-4-5-7-14(13)11-22(3)17-15-8-9-18-16(15)19-12-20-17/h4-9,12H,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: SRMPPTVJNKCIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.564901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7382584
• LogD (pH = 7.4): 1.2161969
• Log P: 2.8843307
• 摩尔折射率: 91.6588 cm^3
• 极化性: 34.566853 Å^3
• 极化表面积: 48.05 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: 2.87
• LOG S: -2.79
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5