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

• ChemBase编号: 487198
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nc(cnc2C)C)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C20H24N6/c1-15-12-23-16(2)19(24-15)25-10-5-6-17(13-25)20-22-9-11-26(20)14-18-7-3-4-8-21-18/h3-4,7-9,11-12,17H,5-6,10,13-14H2,1-2H3
• InChIKey: HXYQKZXKBWARPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{3-[1-(2-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): 0.7306198
• LogD (pH = 7.4): 1.641978
• Log P: 1.7452956
• 摩尔折射率: 101.5372 cm^3
• 极化性: 38.470394 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