2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-1-phenylethan-1-ol

• ChemBase编号: 509870
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(ncc(cn1)CN(CC(c1ccccc1)O)C)C1CCCCC1
• Canonical SMILES: OC(c1ccccc1)CN(Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C20H27N3O/c1-23(15-19(24)17-8-4-2-5-9-17)14-16-12-21-20(22-13-16)18-10-6-3-7-11-18/h2,4-5,8-9,12-13,18-19,24H,3,6-7,10-11,14-15H2,1H3
• InChIKey: JBMUJBUFGYWXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-1-phenylethan-1-ol
• IUPAC传统名: 2-{[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}-1-phenylethanol
• 别名: 2-[[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.1115265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1862329
• LogD (pH = 7.4): 2.9434454
• Log P: 3.5572248
• 摩尔折射率: 97.6667 cm^3
• 极化性: 37.894413 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.27
• LOG S: -3.36
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6