5-fluoro-N,N-dimethyl-2-[3-(pyrimidin-4-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 771744
• 分子式: C15H19FN6
• 平均质量: 302.3499632
• 单一同位素质量: 302.16552286
• SMILES: n1c(N2CC(c3ncncc3)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCCC(C1)c1ccncn1)C
• InChI: InChI=1S/C15H19FN6/c1-21(2)14-12(16)8-18-15(20-14)22-7-3-4-11(9-22)13-5-6-17-10-19-13/h5-6,8,10-11H,3-4,7,9H2,1-2H3
• InChIKey: WAEZNTQWNMLUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-[3-(pyrimidin-4-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-[3-(pyrimidin-4-yl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-(3-pyrimidin-4-ylpiperidin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1797717
• LogD (pH = 7.4): 2.3132167
• Log P: 2.315238
• 摩尔折射率: 84.9534 cm^3
• 极化性: 30.40915 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.37
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3