2-[4-(4-aminopyrimidin-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 771500
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(ccn1)N)N1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)c1nccc(n1)N
• InChI: InChI=1S/C19H27N5O2/c1-14-11-15(3-4-17(14)26-2)12-23-8-9-24(13-16(23)6-10-25)19-21-7-5-18(20)22-19/h3-5,7,11,16,25H,6,8-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: XVTHZMBDAZNMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-aminopyrimidin-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-aminopyrimidin-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(4-amino-2-pyrimidinyl)-1-(4-methoxy-3-methylbenzyl)-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): -0.5337101
• LogD (pH = 7.4): 1.595411
• Log P: 1.9590645
• 摩尔折射率: 105.1058 cm^3
• 极化性: 38.998226 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.88
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6