1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[4-(1H-pyrazol-1-yl)butan-2-yl]piperazine

• ChemBase编号: 466981
• 分子式: C24H30N6
• 平均质量: 402.5352
• 单一同位素质量: 402.25319499
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C(CCn1nccc1)C
• Canonical SMILES: CC(N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H30N6/c1-19(11-14-30-13-6-12-25-30)28-15-17-29(18-16-28)24-21-9-5-10-22(21)26-23(27-24)20-7-3-2-4-8-20/h2-4,6-8,12-13,19H,5,9-11,14-18H2,1H3
• InChIKey: UCUJVUFHPFGBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[4-(1H-pyrazol-1-yl)butan-2-yl]piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[4-(pyrazol-1-yl)butan-2-yl]piperazine
• 别名: 4-{4-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1-piperazinyl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.434961
• LogD (pH = 7.4): 3.4836109
• Log P: 4.5542583
• 摩尔折射率: 143.6596 cm^3
• 极化性: 46.45677 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.71
• LOG S: -5.01
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6