1-(isoquinoline-1-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 662351
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)c1c2c(ccn1)cccc2
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1nccc2c1cccc2)c1ncccn1
• InChI: InChI=1S/C19H17N5O3/c25-17(16-14-5-2-1-4-13(14)6-9-20-16)24-11-10-23(12-15(24)18(26)27)19-21-7-3-8-22-19/h1-9,15H,10-12H2,(H,26,27)
• InChIKey: XAXQYMTZHZYFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinoline-1-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(isoquinoline-1-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-(isoquinolin-1-ylcarbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8489642
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5238985
• LogD (pH = 7.4): -1.8020003
• Log P: 0.9913683
• 摩尔折射率: 97.8399 cm^3
• 极化性: 37.725452 Å^3
• 极化表面积: 99.52 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: 1
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3