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

• ChemBase编号: 723290
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c12c(ncnc1[nH]cc2)N(CCc1ccncc1)C
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)CCc1ccncc1
• InChI: InChI=1S/C14H15N5/c1-19(9-5-11-2-6-15-7-3-11)14-12-4-8-16-13(12)17-10-18-14/h2-4,6-8,10H,5,9H2,1H3,(H,16,17,18)
• InChIKey: SBOKVVINAPKSLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20969914
• LogD (pH = 7.4): 1.8055267
• Log P: 2.0139227
• 摩尔折射率: 75.7142 cm^3
• 极化性: 28.363388 Å^3
• 极化表面积: 57.7 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: 1.91
• LOG S: -1.38
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4