2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 757900
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nc(ccn1)NC)N1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1nccc(n1)NC
• InChI: InChI=1S/C20H29N5O3/c1-21-19-4-6-22-20(23-19)25-8-7-24(16(14-25)5-9-26)13-15-10-17(27-2)12-18(11-15)28-3/h4,6,10-12,16,26H,5,7-9,13-14H2,1-3H3,(H,21,22,23)
• InChIKey: BPMYCVBSFYALQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[4-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[4-(methylamino)-2-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.44810098
• LogD (pH = 7.4): 1.4105186
• Log P: 1.5896759
• 摩尔折射率: 112.0212 cm^3
• 极化性: 41.600075 Å^3
• 极化表面积: 82.98 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: 6
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.21
• 极化表面积: 82.98 Å^2
• 可自由旋转的化学键: 8