1-(isoquinoline-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 664834
• 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(cncc2)ccc1
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1cccc2c1ccnc2)c1ncccn1
• InChI: InChI=1S/C19H17N5O3/c25-17(15-4-1-3-13-11-20-8-5-14(13)15)24-10-9-23(12-16(24)18(26)27)19-21-6-2-7-22-19/h1-8,11,16H,9-10,12H2,(H,26,27)
• InChIKey: DUAAXGFNPBRIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinoline-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(isoquinoline-5-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-(isoquinolin-5-ylcarbonyl)-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7811716
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8322059
• LogD (pH = 7.4): -2.1636438
• Log P: 0.18211071
• 摩尔折射率: 98.2119 cm^3
• 极化性: 37.71923 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: 0.52
• LOG S: -2.29
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3