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

• ChemBase编号: 754860
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(cc(nc1N)C)N(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1cc(C)nc(n1)N)C)C
• InChI: InChI=1S/C16H23N5/c1-12-9-15(19-16(17)18-12)21(4)11-14-8-6-5-7-13(14)10-20(2)3/h5-9H,10-11H2,1-4H3,(H2,17,18,19)
• InChIKey: YGHXBZGREMRMQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.020826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5681925
• LogD (pH = 7.4): 0.22412996
• Log P: 2.399337
• 摩尔折射率: 89.8576 cm^3
• 极化性: 32.905907 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -1.78
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5