2-[4-(4-aminopyrimidin-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 408169
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc(ccn1)N)N1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1nccc(n1)N
• InChI: InChI=1S/C19H27N5O3/c1-26-16-9-14(10-17(11-16)27-2)12-23-6-7-24(13-15(23)4-8-25)19-21-5-3-18(20)22-19/h3,5,9-11,15,25H,4,6-8,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: RJOWNFAFQOGOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-aminopyrimidin-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-aminopyrimidin-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(4-amino-2-pyrimidinyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.802768
• LogD (pH = 7.4): 1.1025174
• Log P: 1.2879719
• 摩尔折射率: 106.5278 cm^3
• 极化性: 39.762684 Å^3
• 极化表面积: 96.97 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: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.44
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7