6-(aminomethyl)-2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 461412
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1(c(ncc1)C)c1c(CNc2nc(nc(c2)CN)C)cccc1
• Canonical SMILES: NCc1cc(NCc2ccccc2n2ccnc2C)nc(n1)C
• InChI: InChI=1S/C17H20N6/c1-12-21-15(10-18)9-17(22-12)20-11-14-5-3-4-6-16(14)23-8-7-19-13(23)2/h3-9H,10-11,18H2,1-2H3,(H,20,21,22)
• InChIKey: MPPBGBQIBSKKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-2-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-2-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.84218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1153548
• LogD (pH = 7.4): 0.45835754
• Log P: 1.6940259
• 摩尔折射率: 102.8069 cm^3
• 极化性: 35.095608 Å^3
• 极化表面积: 81.65 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.51
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5