2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 314054
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(N2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)c2c(ncn1)CCC2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1ncnc2c1CCC2
• InChI: InChI=1S/C23H32N4O2/c1-16-17(2)22(29-3)8-7-18(16)13-26-10-11-27(14-19(26)9-12-28)23-20-5-4-6-21(20)24-15-25-23/h7-8,15,19,28H,4-6,9-14H2,1-3H3
• InChIKey: PZXQHQXDNMEKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0698797
• LogD (pH = 7.4): 2.9628916
• Log P: 3.5042274
• 摩尔折射率: 117.958 cm^3
• 极化性: 44.26041 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 2.93
• LOG S: -3.58
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6