6-{[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 694840
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(c(nc1)c1ccccc1)C1CN(CCC1)CC)Cc1cc(ncn1)O
• Canonical SMILES: CCN1CCCC(C1)c1n(cnc1c1ccccc1)Cc1ncnc(c1)O
• InChI: InChI=1S/C21H25N5O/c1-2-25-10-6-9-17(12-25)21-20(16-7-4-3-5-8-16)24-15-26(21)13-18-11-19(27)23-14-22-18/h3-5,7-8,11,14-15,17H,2,6,9-10,12-13H2,1H3,(H,22,23,27)
• InChIKey: ZOFLRAFQWHDGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 6-{[5-(1-ethylpiperidin-3-yl)-4-phenylimidazol-1-yl]methyl}pyrimidin-4-ol
• 别名: 6-{[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.350746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5875039
• LogD (pH = 7.4): 1.1701388
• Log P: 3.0133793
• 摩尔折射率: 107.0428 cm^3
• 极化性: 41.88894 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.82
• LOG S: -3.25
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5