N4-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 674142
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(c(cnc1N)C)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNc1nc(N)ncc1C)C
• InChI: InChI=1S/C14H19N5O/c1-8-5-10(3)18-13(20-4)11(8)7-16-12-9(2)6-17-14(15)19-12/h5-6H,7H2,1-4H3,(H3,15,16,17,19)
• InChIKey: PIJBIZRVJCJFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.636478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.77267694
• LogD (pH = 7.4): 1.8750376
• Log P: 2.0686312
• 摩尔折射率: 81.7823 cm^3
• 极化性: 29.169687 Å^3
• 极化表面积: 85.95 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: 2.68
• LOG S: -2.82
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4