2-[(6-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 691115
• 分子式: C17H21Cl2N5O
• 平均质量: 382.28754
• 单一同位素质量: 381.11231568
• SMILES: c1(N2CCN(Cc3cc(c(cc3)Cl)Cl)CC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H21Cl2N5O/c18-14-2-1-13(9-15(14)19)11-23-4-6-24(7-5-23)17-10-16(20-3-8-25)21-12-22-17/h1-2,9-10,12,25H,3-8,11H2,(H,20,21,22)
• InChIKey: RZZGSXMLJJFJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(6-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethanol
• 别名: 2-({6-[4-(3,4-dichlorobenzyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585679
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0677367
• LogD (pH = 7.4): 2.7916787
• Log P: 2.9090526
• 摩尔折射率: 104.5363 cm^3
• 极化性: 38.514187 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.5
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6