2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 744170
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H29N5O2/c1-19-4-2-5-21(27-19)17-29-14-13-28(18-22(29)10-15-30)16-20-6-8-23(9-7-20)31-24-25-11-3-12-26-24/h2-9,11-12,22,30H,10,13-18H2,1H3
• InChIKey: OXSCMNARHQHNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[4-(2-pyrimidinyloxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.026439438
• LogD (pH = 7.4): 1.7123499
• Log P: 2.1665926
• 摩尔折射率: 120.8548 cm^3
• 极化性: 47.006756 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -1.93
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 8