5-{1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethylpyrimidine

• ChemBase编号: 566450
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)CC)C(c1n(ccn1)C)C1CC1
• Canonical SMILES: CCc1ncc(cn1)c1c(ncn1C(c1nccn1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C23H24N6/c1-3-19-25-13-18(14-26-19)21-20(16-7-5-4-6-8-16)27-15-29(21)22(17-9-10-17)23-24-11-12-28(23)2/h4-8,11-15,17,22H,3,9-10H2,1-2H3
• InChIKey: GVNMPVLKYNVCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethylpyrimidine
• IUPAC传统名: 5-{3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-5-phenylimidazol-4-yl}-2-ethylpyrimidine
• 别名: 5-{1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7783089
• LogD (pH = 7.4): 3.6767876
• Log P: 3.730198
• 摩尔折射率: 113.0814 cm^3
• 极化性: 45.64877 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.16
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6