N4-({4-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 468662
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c(c(c(nc1N)C)CC)NCc1ccc(CN(C)C)cc1
• Canonical SMILES: CCc1c(NCc2ccc(cc2)CN(C)C)nc(nc1C)N
• InChI: InChI=1S/C17H25N5/c1-5-15-12(2)20-17(18)21-16(15)19-10-13-6-8-14(9-7-13)11-22(3)4/h6-9H,5,10-11H2,1-4H3,(H3,18,19,20,21)
• InChIKey: JCWLSNCXGHDTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({4-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({4-[(dimethylamino)methyl]phenyl}methyl)-5-ethyl-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-{4-[(dimethylamino)methyl]benzyl}-5-ethyl-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.760954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2309036
• LogD (pH = 7.4): 0.635341
• Log P: 2.7220614
• 摩尔折射率: 95.265 cm^3
• 极化性: 34.671722 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -2.3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6