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

• ChemBase编号: 380929
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(c(ncc1)C1CCN(c2nc(cnc2C)C)CC1)Cc1ncccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C20H24N6/c1-15-13-23-16(2)19(24-15)25-10-6-17(7-11-25)20-22-9-12-26(20)14-18-5-3-4-8-21-18/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3
• InChIKey: HLJAMUYITFTAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[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): 0.5458437
• LogD (pH = 7.4): 1.4625043
• Log P: 1.5893883
• 摩尔折射率: 101.6912 cm^3
• 极化性: 38.470802 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: 1.62
• LOG S: -1.82
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4