2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 446731
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cnc(nc2)N)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnc(nc1)N
• InChI: InChI=1S/C21H31N5O2/c1-15-16(2)20(28-3)5-4-18(15)13-26-8-7-25(14-19(26)6-9-27)12-17-10-23-21(22)24-11-17/h4-5,10-11,19,27H,6-9,12-14H2,1-3H3,(H2,22,23,24)
• InChIKey: DGCVENWIKBRBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.835598
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8620682
• LogD (pH = 7.4): 0.91091555
• Log P: 1.7113813
• 摩尔折射率: 113.9476 cm^3
• 极化性: 42.989754 Å^3
• 极化表面积: 87.74 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: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -0.88
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6