N-({2-[(dimethylamino)methyl]phenyl}methyl)-6-methoxypyrimidin-4-amine

• ChemBase编号: 713393
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(cc(nc1)OC)NCc1c(CN(C)C)cccc1
• Canonical SMILES: COc1ncnc(c1)NCc1ccccc1CN(C)C
• InChI: InChI=1S/C15H20N4O/c1-19(2)10-13-7-5-4-6-12(13)9-16-14-8-15(20-3)18-11-17-14/h4-8,11H,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: FWTUKSCZACZLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-6-methoxypyrimidin-4-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.06861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9949738
• LogD (pH = 7.4): 0.74170977
• Log P: 2.2196274
• 摩尔折射率: 83.1616 cm^3
• 极化性: 30.674574 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.47
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6