N-[2-methyl-6-(pyrrolidin-3-yl)pyridin-4-yl]pyrimidin-2-amine

• ChemBase编号: 62919
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: n1c(cc(Nc2ncccn2)cc1C)C1CNCC1
• Canonical SMILES: Cc1cc(Nc2ncccn2)cc(n1)C1CCNC1
• InChI: InChI=1S/C14H17N5/c1-10-7-12(19-14-16-4-2-5-17-14)8-13(18-10)11-3-6-15-9-11/h2,4-5,7-8,11,15H,3,6,9H2,1H3,(H,16,17,18,19)
• InChIKey: VLMZRHIKKDGDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(pyrrolidin-3-yl)pyridin-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-[2-methyl-6-(pyrrolidin-3-yl)pyridin-4-yl]pyrimidin-2-amine
• 别名: (2-Methyl-6-pyrrolidin-3-yl-pyridin-4-yl)-pyrimidin-2-yl-amine

登记号

• MDL号: MFCD21606174
• PubChem SID: 162028658
• PubChem CID: 66509333

理论计算性质

• Acid pKa: 12.730874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3908136
• LogD (pH = 7.4): -2.002712
• Log P: 1.0284319
• 摩尔折射率: 73.8572 cm^3
• 极化性: 28.216724 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false