5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylpyrimidin-4-ol

• ChemBase编号: 706713
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1c(nc(nc1)C)O
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-12-17(19(25)22-14)20(26)24-11-5-4-6-18(24)16-9-7-15(8-10-16)13-23(2)3/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,21,22,25)
• InChIKey: KKYCPUBXIIDAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-2-methylpyrimidin-4-ol
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)carbonyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.027809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10764159
• LogD (pH = 7.4): 1.79615
• Log P: 3.3143384
• 摩尔折射率: 103.4804 cm^3
• 极化性: 38.86501 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.63
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4