1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 467902
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H22N6O3/c1-3-18-16-19-9-13(10-20-16)14(24)22-6-4-17(5-7-22,15(25)26)23-11-12(2)8-21-23/h8-11H,3-7H2,1-2H3,(H,25,26)(H,18,19,20)
• InChIKey: MCLKVUAJWCWNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2182267
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0108354
• LogD (pH = 7.4): -3.1404042
• Log P: 0.009057457
• 摩尔折射率: 108.0725 cm^3
• 极化性: 35.298405 Å^3
• 极化表面积: 113.24 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: -0.42
• LOG S: -2.76
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5