N-[(5,6-dimethylpyridin-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 791373
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(nc(cc(n1)C)C)NCc1cc(c(nc1)C)C
• Canonical SMILES: Cc1nc(NCc2cnc(c(c2)C)C)nc(c1)C
• InChI: InChI=1S/C14H18N4/c1-9-5-13(7-15-12(9)4)8-16-14-17-10(2)6-11(3)18-14/h5-7H,8H2,1-4H3,(H,16,17,18)
• InChIKey: CWKIBOQOMKRYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethylpyridin-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[(5,6-dimethylpyridin-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine
• 别名: N-[(5,6-dimethylpyridin-3-yl)methyl]-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.879645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9123387
• LogD (pH = 7.4): 1.5983446
• Log P: 1.6156322
• 摩尔折射率: 74.1335 cm^3
• 极化性: 27.268337 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -1.71
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3