1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 764488
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H21N5O4/c1-11-13(15(24)20-12(2)19-11)10-14(23)21-8-4-17(5-9-21,16(25)26)22-7-3-6-18-22/h3,6-7H,4-5,8-10H2,1-2H3,(H,25,26)(H,19,20,24)
• InChIKey: KAXWAOSBINMNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4359312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2768085
• LogD (pH = 7.4): -4.607871
• Log P: -1.3821496
• 摩尔折射率: 103.9567 cm^3
• 极化性: 34.99527 Å^3
• 极化表面积: 116.89 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: 0.05
• LOG S: -3.17
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4