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

• ChemBase编号: 561380
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(N2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)ccnc1N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1ccnc(n1)N
• InChI: InChI=1S/C20H29N5O2/c1-14-15(2)18(27-3)5-4-16(14)12-24-9-10-25(13-17(24)7-11-26)19-6-8-22-20(21)23-19/h4-6,8,17,26H,7,9-13H2,1-3H3,(H2,21,22,23)
• InChIKey: LARHHVBFZCDDOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.870842
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.81791645
• LogD (pH = 7.4): 1.7433944
• Log P: 2.472486
• 摩尔折射率: 110.147 cm^3
• 极化性: 40.76169 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.55
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6