2,5-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 729749
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(cnc2C)C)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C20H24N6/c1-15-12-23-16(2)19(24-15)25-10-3-4-18(14-25)20-22-9-11-26(20)13-17-5-7-21-8-6-17/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3
• InChIKey: QDUJALUWXZSMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4757313
• LogD (pH = 7.4): 1.5544901
• Log P: 1.6638238
• 摩尔折射率: 102.0594 cm^3
• 极化性: 38.467876 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.85
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4