5,6-dimethyl-N4-[2-methyl-1-(pyridin-3-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 485661
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(nc(nc(c1C)C)N)NC(c1cnccc1)C(C)C
• Canonical SMILES: CC(C(c1cccnc1)Nc1nc(N)nc(c1C)C)C
• InChI: InChI=1S/C15H21N5/c1-9(2)13(12-6-5-7-17-8-12)19-14-10(3)11(4)18-15(16)20-14/h5-9,13H,1-4H3,(H3,16,18,19,20)
• InChIKey: CAGDYOXTNZNVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N4-[2-methyl-1-(pyridin-3-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5,6-dimethyl-N4-[2-methyl-1-(pyridin-3-yl)propyl]pyrimidine-2,4-diamine
• 别名: 5,6-dimethyl-N~4~-(2-methyl-1-pyridin-3-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.78269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5583054
• LogD (pH = 7.4): 1.8594857
• Log P: 2.4224937
• 摩尔折射率: 83.3788 cm^3
• 极化性: 30.398504 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.84
• LOG S: -1.72
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4