4-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 508388
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)c1nc(ncc1)C(C)C
• Canonical SMILES: Cc1cnc(cn1)Cn1cnc(c1c1ccnc(n1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H22N6/c1-15(2)22-23-10-9-19(27-22)21-20(17-7-5-4-6-8-17)26-14-28(21)13-18-12-24-16(3)11-25-18/h4-12,14-15H,13H2,1-3H3
• InChIKey: DSTYHEWZRPNPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{3-[(5-methylpyrazin-2-yl)methyl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 2-isopropyl-4-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3090718
• LogD (pH = 7.4): 3.3711994
• Log P: 3.372059
• 摩尔折射率: 108.1736 cm^3
• 极化性: 44.101868 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5