2-[4-(4-methoxypyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 750592
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(ccn1)OC)N1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1nccc(n1)OC
• InChI: InChI=1S/C18H25N5O2/c1-14-4-3-5-15(20-14)12-22-9-10-23(13-16(22)7-11-24)18-19-8-6-17(21-18)25-2/h3-6,8,16,24H,7,9-13H2,1-2H3
• InChIKey: MVNVMYGXYUIZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxypyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-methoxypyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(4-methoxy-2-pyrimidinyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.32915407
• LogD (pH = 7.4): 1.2296342
• Log P: 1.2697387
• 摩尔折射率: 97.2766 cm^3
• 极化性: 36.97134 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -0.91
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6