5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 554820
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C21H31N5/c1-24(2)15-17-8-10-19(11-9-17)20-7-5-6-12-26(20)16-18-13-22-21(23-14-18)25(3)4/h8-11,13-14,20H,5-7,12,15-16H2,1-4H3
• InChIKey: OJWZFJUVNXXIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-N,N-dimethylpyrimidin-2-amine
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)methyl]-N,N-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1962795
• LogD (pH = 7.4): 1.1823481
• Log P: 3.3539653
• 摩尔折射率: 110.6071 cm^3
• 极化性: 41.87134 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.8
• LOG S: -3.16
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6