2-{4-[6-(dimethylamino)pyrimidin-4-yl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 433715
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: N1(c2cc(ncn2)N(C)C)CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C22H33N5O2/c1-16-17(2)20(29-5)7-6-18(16)13-26-9-10-27(14-19(26)8-11-28)22-12-21(25(3)4)23-15-24-22/h6-7,12,15,19,28H,8-11,13-14H2,1-5H3
• InChIKey: OSYUVYVRHYRGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[6-(dimethylamino)pyrimidin-4-yl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[6-(dimethylamino)-4-pyrimidinyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20668346
• LogD (pH = 7.4): 2.7316043
• Log P: 3.3251271
• 摩尔折射率: 120.2427 cm^3
• 极化性: 44.438305 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.52
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7