5-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-propylpyrimidine

• ChemBase编号: 714419
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)CCC)CC1OCCOC1
• Canonical SMILES: CCCc1ncc(cn1)c1n(cnc1c1ccccc1)CC1COCCO1
• InChI: InChI=1S/C21H24N4O2/c1-2-6-19-22-11-17(12-23-19)21-20(16-7-4-3-5-8-16)24-15-25(21)13-18-14-26-9-10-27-18/h3-5,7-8,11-12,15,18H,2,6,9-10,13-14H2,1H3
• InChIKey: KICLVIPFSDJJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-propylpyrimidine
• IUPAC传统名: 5-[3-(1,4-dioxan-2-ylmethyl)-5-phenylimidazol-4-yl]-2-propylpyrimidine
• 别名: 5-[1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7557719
• LogD (pH = 7.4): 2.8972428
• Log P: 2.8994317
• 摩尔折射率: 103.9922 cm^3
• 极化性: 42.513084 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.65
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6