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

• ChemBase编号: 547957
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(ccn1)NCC)N1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1nccc(n1)NCC
• InChI: InChI=1S/C20H29N5O2/c1-3-21-19-7-9-22-20(23-19)25-11-10-24(17(15-25)8-12-26)14-16-5-4-6-18(13-16)27-2/h4-7,9,13,17,26H,3,8,10-12,14-15H2,1-2H3,(H,21,22,23)
• InChIKey: FKTMYKXFVGZWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(ethylamino)pyrimidin-2-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(ethylamino)pyrimidin-2-yl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[4-(ethylamino)-2-pyrimidinyl]-1-(3-methoxybenzyl)-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): -0.2032647
• LogD (pH = 7.4): 1.8095392
• Log P: 2.104155
• 摩尔折射率: 110.3066 cm^3
• 极化性: 40.91385 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: 3.31
• LOG S: -3.73
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 8