2-[4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 462581
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(N2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H31N5O2/c1-14-11-20(24-21(22)23-14)26-9-8-25(18(13-26)7-10-27)12-17-5-6-19(28-4)16(3)15(17)2/h5-6,11,18,27H,7-10,12-13H2,1-4H3,(H2,22,23,24)
• InChIKey: ICJBFFQTNIIUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.888297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4788238
• LogD (pH = 7.4): 1.3793046
• Log P: 2.603856
• 摩尔折射率: 114.7385 cm^3
• 极化性: 42.524574 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: 2.39
• LOG S: -3.04
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6