1-(diethylamino)-3-(2-methoxy-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 839087
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: c1(N2CCN(Cc3cc(OCC(CN(CC)CC)O)c(cc3)OC)CC2)ncccn1
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCN(CC1)c1ncccn1)O)CC
• InChI: InChI=1S/C23H35N5O3/c1-4-26(5-2)17-20(29)18-31-22-15-19(7-8-21(22)30-3)16-27-11-13-28(14-12-27)23-24-9-6-10-25-23/h6-10,15,20,29H,4-5,11-14,16-18H2,1-3H3
• InChIKey: TWXOXXFXRFYRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.4864175
• LogD (pH = 7.4): 0.23321372
• Log P: 2.194741
• 摩尔折射率: 124.1648 cm^3
• 极化性: 47.507683 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.38
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 7