3-methyl-1-[(4-methylphenyl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-2-one

• ChemBase编号: 697938
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(c2nc3[nH]ccc3cc2)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C20H22N4O/c1-14-3-5-16(6-4-14)13-23-11-12-24(15(2)20(23)25)18-8-7-17-9-10-21-19(17)22-18/h3-10,15H,11-13H2,1-2H3,(H,21,22)
• InChIKey: GBEBGWSHDDBGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(4-methylphenyl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(4-methylphenyl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-2-one
• 别名: 3-methyl-1-(4-methylbenzyl)-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.496141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2183142
• LogD (pH = 7.4): 3.6671312
• Log P: 3.6778255
• 摩尔折射率: 99.5612 cm^3
• 极化性: 38.002735 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.51
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3