1-[2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 595725
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(ncc1)C)c1c(CNc2nc(N3CC(O)CCC3)ccn2)cccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H24N6O/c1-15-21-10-12-26(15)18-7-3-2-5-16(18)13-23-20-22-9-8-19(24-20)25-11-4-6-17(27)14-25/h2-3,5,7-10,12,17,27H,4,6,11,13-14H2,1H3,(H,22,23,24)
• InChIKey: DUTKKGRXFOZWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-({[2-(2-methylimidazol-1-yl)phenyl]methyl}amino)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-(2-{[2-(2-methyl-1H-imidazol-1-yl)benzyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.493744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.118052915
• LogD (pH = 7.4): 2.0028954
• Log P: 2.2899659
• 摩尔折射率: 118.1094 cm^3
• 极化性: 40.193275 Å^3
• 极化表面积: 79.1 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5