2-{1-[(4-ethoxyphenyl)methyl]-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 717101
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nc(cc(n1)C)NC)N1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C21H31N5O2/c1-4-28-19-7-5-17(6-8-19)14-25-10-11-26(15-18(25)9-12-27)21-23-16(2)13-20(22-3)24-21/h5-8,13,18,27H,4,9-12,14-15H2,1-3H3,(H,22,23,24)
• InChIKey: YYPOQUSGQINWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[4-methyl-6-(methylamino)-2-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.91005945
• LogD (pH = 7.4): 1.8184012
• Log P: 2.2355254
• 摩尔折射率: 114.8981 cm^3
• 极化性: 42.676853 Å^3
• 极化表面积: 73.75 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: 5
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.22
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 8