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

• ChemBase编号: 757322
• 分子式: C26H27N5
• 平均质量: 409.52608
• 单一同位素质量: 409.22664589
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N5/c1-2-7-19(8-3-1)25-28-24-12-6-10-22(24)26(29-25)31-15-13-30(14-16-31)18-20-17-27-23-11-5-4-9-21(20)23/h1-5,7-9,11,17,27H,6,10,12-16,18H2
• InChIKey: LGQKYWSTFJWCHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9201334
• LogD (pH = 7.4): 4.9679823
• Log P: 5.7782936
• 摩尔折射率: 137.0821 cm^3
• 极化性: 49.487 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -6.07
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4