6-methyl-N4-[(6-methylquinolin-5-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 678042
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(nc(cc1NCc1c2c(nccc2)ccc1C)C)N
• Canonical SMILES: Cc1cc(NCc2c(C)ccc3c2cccn3)nc(n1)N
• InChI: InChI=1S/C16H17N5/c1-10-5-6-14-12(4-3-7-18-14)13(10)9-19-15-8-11(2)20-16(17)21-15/h3-8H,9H2,1-2H3,(H3,17,19,20,21)
• InChIKey: BXOYMBRQBGXMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.040823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60904026
• LogD (pH = 7.4): 1.7248113
• Log P: 2.4937506
• 摩尔折射率: 86.0426 cm^3
• 极化性: 32.41001 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.98
• LOG S: -3.08
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3