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

• ChemBase编号: 742043
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: n1c(c(cnc1C)CC)NCc1ncc(nc1)C
• Canonical SMILES: CCc1cnc(nc1NCc1ncc(nc1)C)C
• InChI: InChI=1S/C13H17N5/c1-4-11-6-15-10(3)18-13(11)17-8-12-7-14-9(2)5-16-12/h5-7H,4,8H2,1-3H3,(H,15,17,18)
• InChIKey: SFAKEEBJRSHFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.350603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5629445
• LogD (pH = 7.4): 1.2528939
• Log P: 1.2759017
• 摩尔折射率: 71.8643 cm^3
• 极化性: 26.450237 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.27
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4