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

• ChemBase编号: 714907
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2c(=O)[nH]c(nc2)C)CC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C17H21N5O4/c1-11-19-10-13(15(24)20-11)9-14(23)21-6-3-17(4-7-21,16(25)26)22-8-5-18-12(22)2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,25,26)(H,19,20,24)
• InChIKey: ZGNJGQPNKISITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5510912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9097419
• LogD (pH = 7.4): -3.2579463
• Log P: -2.8983645
• 摩尔折射率: 91.5264 cm^3
• 极化性: 34.92733 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: -0.84
• LOG S: -2.41
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4