3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]aniline

• ChemBase编号: 473288
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c1(nc(cc(n1)CC)c1cc(N)ccc1)N1CCCC1
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1)N)N1CCCC1
• InChI: InChI=1S/C16H20N4/c1-2-14-11-15(12-6-5-7-13(17)10-12)19-16(18-14)20-8-3-4-9-20/h5-7,10-11H,2-4,8-9,17H2,1H3
• InChIKey: RRURFLBSBRFBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]aniline
• IUPAC传统名: 3-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]aniline
• 别名: 3-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2443185
• LogD (pH = 7.4): 3.2779758
• Log P: 3.2784185
• 摩尔折射率: 83.3209 cm^3
• 极化性: 32.046906 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.59
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3