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

• ChemBase编号: 772316
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1c(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)cc(nc1N)NC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1cc(NC)nc(n1)N
• InChI: InChI=1S/C20H30N6O2/c1-3-28-17-6-4-15(5-7-17)13-25-9-10-26(14-16(25)8-11-27)19-12-18(22-2)23-20(21)24-19/h4-7,12,16,27H,3,8-11,13-14H2,1-2H3,(H3,21,22,23,24)
• InChIKey: MFKQSSPZDYTPTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.891035
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.2752583
• LogD (pH = 7.4): 1.4341118
• Log P: 1.8696867
• 摩尔折射率: 115.3205 cm^3
• 极化性: 42.0535 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 3.02
• LOG S: -3.59
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8