2-methyl-5-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 129285
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1ccccc1C1=CCN(CC1)Cc1cnc(C)nc1N
• Canonical SMILES: Cc1ncc(c(n1)N)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C17H20N4/c1-13-19-11-16(17(18)20-13)12-21-9-7-15(8-10-21)14-5-3-2-4-6-14/h2-7,11H,8-10,12H2,1H3,(H2,18,19,20)
• InChIKey: KABDATZAOUSYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrimidin-4-amine
• 别名: Ro10-5824

登记号

• CAS号: 189744-46-5
• PubChem SID: 162223579
• PubChem CID: 16759175
• 维基百科标题: Ro10-5824

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7211571
• LogD (pH = 7.4): 2.3478048
• Log P: 2.6444812
• 摩尔折射率: 88.3849 cm^3
• 极化性: 32.73058 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true