N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine

• ChemBase编号: 379087
• 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(c2nc(N(C)C)cnc2)CCC1
• Canonical SMILES: CN(c1cncc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H25N7/c1-25(2)18-12-22-13-19(24-18)26-9-4-6-17(15-26)20-23-8-10-27(20)14-16-5-3-7-21-11-16/h3,5,7-8,10-13,17H,4,6,9,14-15H2,1-2H3
• InChIKey: RTRMSTLXWBTHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• 别名: N,N-dimethyl-6-{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): 1.0148591
• LogD (pH = 7.4): 1.9967573
• Log P: 2.1035848
• 摩尔折射率: 107.6185 cm^3
• 极化性: 39.762833 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: 2.08
• LOG S: -2.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5