2,5-dimethyl-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrazine

• ChemBase编号: 457850
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)C2CN(c3nc(cnc3C)C)CCC2)n(ccn1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C16H21N5O/c1-11-9-18-12(2)15(19-11)21-7-4-5-13(10-21)14(22)16-17-6-8-20(16)3/h6,8-9,13H,4-5,7,10H2,1-3H3
• InChIKey: TZMWWJNYGKSVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyrazine
• 别名: [1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.564772
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95265836
• LogD (pH = 7.4): 0.9689387
• Log P: 0.9691508
• 摩尔折射率: 85.043 cm^3
• 极化性: 31.769785 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.37
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3