N4-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 450483
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c(c(cnc1N)C)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNc1nc(N)ncc1C
• InChI: InChI=1S/C14H16N6O/c1-8-6-17-14(15)20-13(8)16-7-12-18-10-4-3-9(21-2)5-11(10)19-12/h3-6H,7H2,1-2H3,(H,18,19)(H3,15,16,17,20)
• InChIKey: IXXRUADWAUQSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.416944
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.057027917
• LogD (pH = 7.4): 1.2181944
• Log P: 1.406479
• 摩尔折射率: 82.2305 cm^3
• 极化性: 30.841904 Å^3
• 极化表面积: 101.74 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: 3
• Log P: 2.52
• LOG S: -1.95
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4