2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)pyrazine

• ChemBase编号: 839570
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(N2CC(c3n(ccn3)C)CCC2)c(N2CCCC2)nccn1
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)c1nccnc1N1CCCC1
• InChI: InChI=1S/C17H24N6/c1-21-12-8-20-15(21)14-5-4-11-23(13-14)17-16(18-6-7-19-17)22-9-2-3-10-22/h6-8,12,14H,2-5,9-11,13H2,1H3
• InChIKey: QXIZTUAMZFXBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)pyrazine
• IUPAC传统名: 2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)pyrazine
• 别名: 2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-pyrrolidin-1-ylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0665256
• LogD (pH = 7.4): 1.8845794
• Log P: 2.0025816
• 摩尔折射率: 92.7038 cm^3
• 极化性: 34.02468 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.5
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3