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

• ChemBase编号: 862497
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cnc(nc2)NC)CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C16H20N6O3/c1-11-7-20-22(10-11)16(14(24)25)3-5-21(6-4-16)13(23)12-8-18-15(17-2)19-9-12/h7-10H,3-6H2,1-2H3,(H,24,25)(H,17,18,19)
• InChIKey: ZUGTXWKGZZHJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2211833
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3671348
• LogD (pH = 7.4): -3.497123
• Log P: -0.35015884
• 摩尔折射率: 103.3239 cm^3
• 极化性: 33.47187 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.21
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4