5,6-dimethyl-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidin-4-amine

• ChemBase编号: 771607
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(c(c(ncn1)C)C)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: Cc1c(ncnc1C)NC1CCCN(C1)c1nccnc1
• InChI: InChI=1S/C15H20N6/c1-11-12(2)18-10-19-15(11)20-13-4-3-7-21(9-13)14-8-16-5-6-17-14/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,18,19,20)
• InChIKey: HILNUEIYABPBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-(1-pyrazin-2-ylpiperidin-3-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.263407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.770292
• LogD (pH = 7.4): 1.283166
• Log P: 1.2962046
• 摩尔折射率: 84.5908 cm^3
• 极化性: 30.627068 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 1.88
• LOG S: -3.06
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 3