2-amino-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}quinazoline-6-carboxylic acid

• ChemBase编号: 841576
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: Nc1nc2ccc(cc2c(n1)N1CCN(CC1)CCc1ccncc1)C(=O)O
• InChI: InChI=1S/C20H22N6O2/c21-20-23-17-2-1-15(19(27)28)13-16(17)18(24-20)26-11-9-25(10-12-26)8-5-14-3-6-22-7-4-14/h1-4,6-7,13H,5,8-12H2,(H,27,28)(H2,21,23,24)
• InChIKey: JEKDUOUBLGSYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}quinazoline-6-carboxylic acid
• IUPAC传统名: 2-amino-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}quinazoline-6-carboxylic acid
• 别名: 2-amino-4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]quinazoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0100756
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4321227
• LogD (pH = 7.4): -0.42031652
• Log P: -0.43359438
• 摩尔折射率: 108.706 cm^3
• 极化性: 41.106846 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.55
• LOG S: -0.19
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 5