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

• ChemBase编号: 824722
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)cc(nc1NC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1cc(C)nc(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)20-13-16(2)23-21(22-3)24-20/h5-8,13,18,27H,4,9-12,14-15H2,1-3H3,(H,22,23,24)
• InChIKey: NNTHBAUFWLKRCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.886396
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4614081
• LogD (pH = 7.4): 1.3490433
• Log P: 2.2355254
• 摩尔折射率: 114.8981 cm^3
• 极化性: 42.676754 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: 1.63
• LOG S: -2.4
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 8