2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 744484
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C2CN(C(=O)c3ncc(nc3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C17H23N5O2/c1-13-10-20-15(11-19-13)17(23)22-6-3-4-14(12-22)16-18-5-7-21(16)8-9-24-2/h5,7,10-11,14H,3-4,6,8-9,12H2,1-2H3
• InChIKey: JQAYUMXHZGIFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69858503
• LogD (pH = 7.4): -0.067801975
• Log P: -0.039981216
• 摩尔折射率: 89.8134 cm^3
• 极化性: 34.195972 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.51
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5