3-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 707455
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20-16(12-14-4-3-7-17(14)24-20)21(28)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,24,27)
• InChIKey: RJNZNIJSVBEPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4667816
• LogD (pH = 7.4): 1.5322484
• Log P: 1.533259
• 摩尔折射率: 108.1627 cm^3
• 极化性: 40.871456 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2