N,N-dimethyl-3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 458092
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1(c(ncc1)C1CCN(c2c(nccn2)N(C)C)CC1)Cc1cnccc1
• Canonical SMILES: CN(c1nccnc1N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H25N7/c1-25(2)19-20(23-9-8-22-19)26-11-5-17(6-12-26)18-24-10-13-27(18)15-16-4-3-7-21-14-16/h3-4,7-10,13-14,17H,5-6,11-12,15H2,1-2H3
• InChIKey: VXAOMNQYBCKJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-3-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83304906
• LogD (pH = 7.4): 1.8168786
• Log P: 1.9476774
• 摩尔折射率: 107.7725 cm^3
• 极化性: 39.763733 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.83
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5