N2,N2,5,6-tetramethyl-N4-[(3-methylpyridin-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 614517
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(nc(c(c1NCc1ncccc1C)C)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ncccc2C)c(c(n1)C)C)C
• InChI: InChI=1S/C15H21N5/c1-10-7-6-8-16-13(10)9-17-14-11(2)12(3)18-15(19-14)20(4)5/h6-8H,9H2,1-5H3,(H,17,18,19)
• InChIKey: ARRAJULMFKQTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-[(3-methylpyridin-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-[(3-methylpyridin-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-[(3-methyl-2-pyridinyl)methyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 18.750477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94715554
• LogD (pH = 7.4): 2.2809849
• Log P: 2.6502864
• 摩尔折射率: 84.2116 cm^3
• 极化性: 30.322388 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.23
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4