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

• ChemBase编号: 428385
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c(cc(nc1)CC)NCc1c(CN(C)C)cccc1
• Canonical SMILES: CCc1ncnc(c1)NCc1ccccc1CN(C)C
• InChI: InChI=1S/C16H22N4/c1-4-15-9-16(19-12-18-15)17-10-13-7-5-6-8-14(13)11-20(2)3/h5-9,12H,4,10-11H2,1-3H3,(H,17,18,19)
• InChIKey: BTDBSPHVBZFXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.009132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0284377
• LogD (pH = 7.4): 1.1254444
• Log P: 2.614747
• 摩尔折射率: 85.6033 cm^3
• 极化性: 31.777685 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 2.94
• LOG S: -2.67
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6