2-ethyl-5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 706808
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)C2CN(C(=O)c3cnc(nc3)CC)CCC2)n(ccn1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H21N5O2/c1-3-14-19-9-13(10-20-14)17(24)22-7-4-5-12(11-22)15(23)16-18-6-8-21(16)2/h6,8-10,12H,3-5,7,11H2,1-2H3
• InChIKey: JGNYYDXLYGXEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]pyrimidine
• 别名: {1-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689774
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7454527
• LogD (pH = 7.4): 0.7617722
• Log P: 0.7619849
• 摩尔折射率: 90.2191 cm^3
• 极化性: 33.574432 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.23
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4