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

• ChemBase编号: 468408
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc(N(C)C)cnc2)CCC1
• Canonical SMILES: CN(c1cncc(n1)N1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C17H26N6/c1-13(2)23-9-7-19-17(23)14-6-5-8-22(12-14)16-11-18-10-15(20-16)21(3)4/h7,9-11,13-14H,5-6,8,12H2,1-4H3
• InChIKey: LPMKXRQLMOTTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazin-2-amine
• IUPAC传统名: 6-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-N,N-dimethylpyrazin-2-amine
• 别名: 6-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-N,N-dimethyl-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4450827
• LogD (pH = 7.4): 2.2630565
• Log P: 2.370167
• 摩尔折射率: 94.3302 cm^3
• 极化性: 34.750134 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4