2-{1-[(3-methoxyphenyl)methyl]-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 787553
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(cc(n1)C)NC)N1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C20H29N5O2/c1-15-11-19(21-2)23-20(22-15)25-9-8-24(17(14-25)7-10-26)13-16-5-4-6-18(12-16)27-3/h4-6,11-12,17,26H,7-10,13-14H2,1-3H3,(H,21,22,23)
• InChIKey: ISEQGSMZXSXPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-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): -1.2555771
• LogD (pH = 7.4): 1.4669808
• Log P: 1.8787174
• 摩尔折射率: 110.1495 cm^3
• 极化性: 40.836308 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.67
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 7