4-amino-2-{4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 460995
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1c(N2CCN(Cc3nc4c(O)cccc4cc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H19N7O/c20-10-14-11-22-19(24-18(14)21)26-8-6-25(7-9-26)12-15-5-4-13-2-1-3-16(27)17(13)23-15/h1-5,11,27H,6-9,12H2,(H2,21,22,24)
• InChIKey: KOJYXPGTILMEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.315484
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1906126
• LogD (pH = 7.4): 1.9337316
• Log P: 1.965347
• 摩尔折射率: 103.8751 cm^3
• 极化性: 39.466934 Å^3
• 极化表面积: 115.19 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.42
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 3