5,6-dimethyl-N-[1-(5-methylpyridin-2-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 655608
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(c(c(ncn1)C)C)NC(c1ncc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cn1)C)Nc1ncnc(c1C)C
• InChI: InChI=1S/C15H20N4/c1-5-13(14-7-6-10(2)8-16-14)19-15-11(3)12(4)17-9-18-15/h6-9,13H,5H2,1-4H3,(H,17,18,19)
• InChIKey: MVEDCXAZQXBCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[1-(5-methylpyridin-2-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[1-(5-methylpyridin-2-yl)propyl]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[1-(5-methylpyridin-2-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.686789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4456809
• LogD (pH = 7.4): 2.9426723
• Log P: 2.9547434
• 摩尔折射率: 78.8549 cm^3
• 极化性: 29.186932 Å^3
• 极化表面积: 50.7 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: 2.84
• LOG S: -1.77
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4