(4-{[methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 861258
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(ncc(cn1)CN(CC1(CO)CCOCC1)C)c1cc2c(cc1)cccc2
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cnc(nc1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-26(16-23(17-27)8-10-28-11-9-23)15-18-13-24-22(25-14-18)21-7-6-19-4-2-3-5-20(19)12-21/h2-7,12-14,27H,8-11,15-17H2,1H3
• InChIKey: ZZPNAAHGJDVMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amino]methyl}oxan-4-yl)methanol
• 别名: {4-[(methyl{[2-(2-naphthyl)pyrimidin-5-yl]methyl}amino)methyl]tetrahydro-2H-pyran-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24105294
• LogD (pH = 7.4): 2.0291378
• Log P: 2.8469422
• 摩尔折射率: 122.5926 cm^3
• 极化性: 45.057713 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 2.3
• LOG S: -2.91
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6