5,6-dimethyl-N-[2-(pyridin-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 658216
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c(nc(c(c1NCCc1ccncc1)C)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1ccncc1)N1CCCC1
• InChI: InChI=1S/C17H23N5/c1-13-14(2)20-17(22-11-3-4-12-22)21-16(13)19-10-7-15-5-8-18-9-6-15/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,20,21)
• InChIKey: BJDUITCARATSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[2-(pyridin-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[2-(pyridin-4-yl)ethyl]-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7786632
• LogD (pH = 7.4): 2.3858628
• Log P: 2.749852
• 摩尔折射率: 91.9886 cm^3
• 极化性: 33.277657 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.13
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5