6-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 522704
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc(cc(n1)CC)NCc1ncc(nc1)C)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2cnc(cn2)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O/c1-3-13-8-15(19-11-14-10-17-12(2)9-18-14)21-16(20-13)22-4-6-23-7-5-22/h8-10H,3-7,11H2,1-2H3,(H,19,20,21)
• InChIKey: AJEGZTOOVYIAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-[(5-methyl-2-pyrazinyl)methyl]-2-(4-morpholinyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.150803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6512977
• LogD (pH = 7.4): 0.67273563
• Log P: 1.0191768
• 摩尔折射率: 90.2652 cm^3
• 极化性: 33.16943 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: 1.58
• LOG S: -2.84
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 5