2-[4-(quinazolin-4-yl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 576080
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c27-21(28)16-12-14-4-3-7-17(14)24-20(16)26-10-8-25(9-11-26)19-15-5-1-2-6-18(15)22-13-23-19/h1-2,5-6,12-13H,3-4,7-11H2,(H,27,28)
• InChIKey: LYMKPEBQQRGKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(quinazolin-4-yl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(quinazolin-4-yl)piperazin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[4-(4-quinazolinyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6557589
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5819886
• LogD (pH = 7.4): 1.2985214
• Log P: 1.610824
• 摩尔折射率: 107.9614 cm^3
• 极化性: 40.62319 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.86
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3