2-methyl-5-propyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 375767
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(nc(ncc1CCC)C)NC(Cc1nccnc1)C
• Canonical SMILES: CCCc1cnc(nc1NC(Cc1nccnc1)C)C
• InChI: InChI=1S/C15H21N5/c1-4-5-13-9-18-12(3)20-15(13)19-11(2)8-14-10-16-6-7-17-14/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19,20)
• InChIKey: KGGYMWHRWHGSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-propyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-5-propyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 2-methyl-N-(1-methyl-2-pyrazin-2-ylethyl)-5-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.997763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3773348
• LogD (pH = 7.4): 2.0728893
• Log P: 2.0966878
• 摩尔折射率: 80.992 cm^3
• 极化性: 30.13386 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.32
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6