4-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenyl}but-3-yn-1-ol

• ChemBase编号: 523074
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2ccc(C#CCCO)cc2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C28H30N4O/c33-20-5-4-7-22-12-14-23(15-13-22)21-31-16-18-32(19-17-31)28-25-10-6-11-26(25)29-27(30-28)24-8-2-1-3-9-24/h1-3,8-9,12-15,33H,5-6,10-11,16-21H2
• InChIKey: DHPSOVVSGPXVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenyl}but-3-yn-1-ol
• IUPAC传统名: 4-{4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenyl}but-3-yn-1-ol
• 别名: 4-(4-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

Provided by Chembridge

• Log P: 4.05
• LOG S: -6.46
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 143.1984 cm^3
• 极化性: 51.098316 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 15.596411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2595332
• LogD (pH = 7.4): 5.177896
• Log P: 5.5638137