1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 676261
• 分子式: C25H32N6
• 平均质量: 416.56178
• 单一同位素质量: 416.26884505
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2n[nH]c(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C25H32N6/c1-18(2)15-20-16-21(29-28-20)17-30-11-13-31(14-12-30)25-22-9-6-10-23(22)26-24(27-25)19-7-4-3-5-8-19/h3-5,7-8,16,18H,6,9-15,17H2,1-2H3,(H,28,29)
• InChIKey: LZGONAFUOVPISA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3724775
• LogD (pH = 7.4): 5.468118
• Log P: 5.503249
• 摩尔折射率: 137.9841 cm^3
• 极化性: 48.299618 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.15
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5