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

• ChemBase编号: 830472
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2c(nccn2)N(C)C)CCC1
• Canonical SMILES: CN(c1nccnc1N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H25N7/c1-25(2)19-20(23-9-8-22-19)26-11-4-6-17(15-26)18-24-10-12-27(18)14-16-5-3-7-21-13-16/h3,5,7-10,12-13,17H,4,6,11,14-15H2,1-2H3
• InChIKey: BQOQAHSCRUUDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-3-{3-[1-(3-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): 1.0173194
• LogD (pH = 7.4): 1.9967899
• Log P: 2.1035848
• 摩尔折射率: 107.6185 cm^3
• 极化性: 39.763325 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