2-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-3,5-dimethylpyridin-4-ol

• ChemBase编号: 352785
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(c(cnc1NCc1c(c(c(cn1)C)O)C)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ncc(c(c2C)O)C)ncc1C)C
• InChI: InChI=1S/C15H21N5O/c1-9-6-16-12(11(3)13(9)21)8-18-15-17-7-10(2)14(19-15)20(4)5/h6-7H,8H2,1-5H3,(H,16,21)(H,17,18,19)
• InChIKey: FPUHXXIKUXNLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-3,5-dimethylpyridin-4-ol
• 别名: 2-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.793861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5809728
• LogD (pH = 7.4): 2.6144378
• Log P: 2.7287724
• 摩尔折射率: 86.6422 cm^3
• 极化性: 30.934044 Å^3
• 极化表面积: 74.17 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.85
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4