6-(morpholin-4-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 747947
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(cc(ncn1)NC(Cc1nccnc1)C)N1CCOCC1
• Canonical SMILES: CC(Cc1nccnc1)Nc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H20N6O/c1-12(8-13-10-16-2-3-17-13)20-14-9-15(19-11-18-14)21-4-6-22-7-5-21/h2-3,9-12H,4-8H2,1H3,(H,18,19,20)
• InChIKey: WXTKEJPZPBMORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-(morpholin-4-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-4-amine
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.82505
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7577175
• LogD (pH = 7.4): 0.4841762
• Log P: 0.62516
• 摩尔折射率: 85.941 cm^3
• 极化性: 31.407688 Å^3
• 极化表面积: 76.06 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.25
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 5