N-benzyl-5-[1-(5-methylpyridin-3-yl)-1H-imidazol-2-yl]pyrimidin-2-amine

• ChemBase编号: 694739
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(n(c2cc(cnc2)C)ccn1)c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: Cc1cncc(c1)n1ccnc1c1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H18N6/c1-15-9-18(14-21-10-15)26-8-7-22-19(26)17-12-24-20(25-13-17)23-11-16-5-3-2-4-6-16/h2-10,12-14H,11H2,1H3,(H,23,24,25)
• InChIKey: XZQHOJMYOYUYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[1-(5-methylpyridin-3-yl)-1H-imidazol-2-yl]pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-[1-(5-methylpyridin-3-yl)imidazol-2-yl]pyrimidin-2-amine
• 别名: N-benzyl-5-[1-(5-methylpyridin-3-yl)-1H-imidazol-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.39012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4090683
• LogD (pH = 7.4): 2.9958797
• Log P: 3.0094564
• 摩尔折射率: 123.409 cm^3
• 极化性: 39.36669 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5