5-ethyl-N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 565982
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(nc(ncc1CC)C)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1cnc(nc1)NC)C)C
• InChI: InChI=1S/C14H20N6/c1-5-12-8-16-10(2)19-13(12)20(4)9-11-6-17-14(15-3)18-7-11/h6-8H,5,9H2,1-4H3,(H,15,17,18)
• InChIKey: CVJCNXWZNDDCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-4-amine
• 别名: 5-{[(5-ethyl-2-methylpyrimidin-4-yl)(methyl)amino]methyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.555819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.585325
• LogD (pH = 7.4): 2.2199492
• Log P: 2.239433
• 摩尔折射率: 83.1477 cm^3
• 极化性: 29.512518 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.1
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5