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

• ChemBase编号: 62341
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc(cc(n1)C)C)Nc1cc(nc(c1)C)C1NCCC1
• Canonical SMILES: Cc1cc(Nc2nc(C)cc(n2)C)cc(n1)C1CCCN1
• InChI: InChI=1S/C16H21N5/c1-10-7-11(2)20-16(19-10)21-13-8-12(3)18-15(9-13)14-5-4-6-17-14/h7-9,14,17H,4-6H2,1-3H3,(H,18,19,20,21)
• InChIKey: YOHMWZMDAIAJRB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21605930
• PubChem SID: 162028080
• PubChem CID: 66509342

理论计算性质

• 摩尔折射率: 82.7842 cm^3
• 极化性: 31.819918 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
• Acid pKa: 12.795381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6878282
• LogD (pH = 7.4): -0.39103124
• Log P: 1.6024598

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false