N,N-dimethyl-6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 455539
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1(c(ncc1)C1CCN(c2nc(N(C)C)cnc2)CC1)Cc1ccncc1
• Canonical SMILES: CN(c1cncc(n1)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C20H25N7/c1-25(2)18-13-22-14-19(24-18)26-10-5-17(6-11-26)20-23-9-12-27(20)15-16-3-7-21-8-4-16/h3-4,7-9,12-14,17H,5-6,10-11,15H2,1-2H3
• InChIKey: LTOIGVDKTJBGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-6-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7285569
• LogD (pH = 7.4): 1.8142891
• Log P: 1.9476774
• 摩尔折射率: 107.7725 cm^3
• 极化性: 39.761616 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: 2.05
• LOG S: -2.3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5