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

• ChemBase编号: 455216
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(n(Cc2ncc(nc2)C)ccn1)c1nc(ncc1)C(C)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H18N6/c1-11(2)15-17-5-4-14(21-15)16-18-6-7-22(16)10-13-9-19-12(3)8-20-13/h4-9,11H,10H2,1-3H3
• InChIKey: PFCIZSVNRUBVTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8748829
• LogD (pH = 7.4): 1.8765938
• Log P: 1.8766156
• 摩尔折射率: 93.4973 cm^3
• 极化性: 32.40388 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.18
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4