2,2-dimethyl-5-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentan-1-ol

• ChemBase编号: 510293
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(ncc(cn1)CNCCCC(CO)(C)C)c1cc(ccc1)C
• Canonical SMILES: OCC(CCCNCc1cnc(nc1)c1cccc(c1)C)(C)C
• InChI: InChI=1S/C19H27N3O/c1-15-6-4-7-17(10-15)18-21-12-16(13-22-18)11-20-9-5-8-19(2,3)14-23/h4,6-7,10,12-13,20,23H,5,8-9,11,14H2,1-3H3
• InChIKey: SHPKNFBCDWDKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentan-1-ol
• IUPAC传统名: 2,2-dimethyl-5-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentan-1-ol
• 别名: 2,2-dimethyl-5-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentan-1-ol

理论计算性质

JChem

• Acid pKa: 17.999702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31469062
• LogD (pH = 7.4): 1.7295461
• Log P: 3.5138416
• 摩尔折射率: 105.6956 cm^3
• 极化性: 37.489098 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.68
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 8