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

• ChemBase编号: 862657
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2c(nccn2)N(C)C)CCC1
• Canonical SMILES: CN(c1nccnc1N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C20H25N7/c1-25(2)19-20(23-10-9-22-19)26-12-5-6-16(14-26)18-24-11-13-27(18)15-17-7-3-4-8-21-17/h3-4,7-11,13,16H,5-6,12,14-15H2,1-2H3
• InChIKey: HFJJWVNYZCWXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-3-{3-[1-(2-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): 1.1703781
• LogD (pH = 7.4): 2.0817404
• Log P: 2.1850567
• 摩尔折射率: 107.0963 cm^3
• 极化性: 39.764206 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: 1.53
• LOG S: -1.86
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5