1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 629162
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2nc(C(=O)N(C)C)cnc2)CC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCC(CC1)(C(=O)O)n1ccnc1C)N(C)C
• InChI: InChI=1S/C17H22N6O3/c1-12-19-6-9-23(12)17(16(25)26)4-7-22(8-5-17)14-11-18-10-13(20-14)15(24)21(2)3/h6,9-11H,4-5,7-8H2,1-3H3,(H,25,26)
• InChIKey: MYKQIPGEWWXHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{6-[(dimethylamino)carbonyl]pyrazin-2-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1353858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.639764
• LogD (pH = 7.4): -1.9804851
• Log P: -1.6324812
• 摩尔折射率: 94.9237 cm^3
• 极化性: 35.305492 Å^3
• 极化表面积: 104.45 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: 1
• Log P: -0.84
• LOG S: -2.41
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4