4-[4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 828793
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(ncc(CN(Cc2ccc(CCC(O)(C)C)cc2)C)cn1)N
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N4O/c1-18(2,23)9-8-14-4-6-15(7-5-14)12-22(3)13-16-10-20-17(19)21-11-16/h4-7,10-11,23H,8-9,12-13H2,1-3H3,(H2,19,20,21)
• InChIKey: IKORKEPUENLDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[[(2-amino-5-pyrimidinyl)methyl](methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.358276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12693289
• LogD (pH = 7.4): 1.6204258
• Log P: 2.2284973
• 摩尔折射率: 95.7529 cm^3
• 极化性: 36.071835 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.0
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7