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

• ChemBase编号: 664297
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c12c(N(Cc3ncccc3C)C)ncnc1[nH]cc2
• Canonical SMILES: Cc1cccnc1CN(c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C14H15N5/c1-10-4-3-6-15-12(10)8-19(2)14-11-5-7-16-13(11)17-9-18-14/h3-7,9H,8H2,1-2H3,(H,16,17,18)
• InChIKey: WFBNAAMCQAAJDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7769437
• LogD (pH = 7.4): 2.130656
• Log P: 2.320155
• 摩尔折射率: 75.4782 cm^3
• 极化性: 28.362896 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.48
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3