4-(2,6-dimethylpyridin-3-yl)-N-[4-(methylamino)butyl]pyrimidin-2-amine

• ChemBase编号: 479670
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCCCCNC
• Canonical SMILES: CNCCCCNc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C16H23N5/c1-12-6-7-14(13(2)20-12)15-8-11-19-16(21-15)18-10-5-4-9-17-3/h6-8,11,17H,4-5,9-10H2,1-3H3,(H,18,19,21)
• InChIKey: CJVLVQFGMFZTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[4-(methylamino)butyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[4-(methylamino)butyl]pyrimidin-2-amine
• 别名: N-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N'-methylbutane-1,4-diamine

理论计算性质

JChem

• Acid pKa: 15.782703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.233659
• LogD (pH = 7.4): -1.4078434
• Log P: 1.4923621
• 摩尔折射率: 86.8868 cm^3
• 极化性: 34.028645 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -1.79
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7