2,5-dimethyl-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 445668
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc(cnc2C)C)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C17H25N5/c1-12(2)22-9-7-18-17(22)15-6-5-8-21(11-15)16-14(4)19-10-13(3)20-16/h7,9-10,12,15H,5-6,8,11H2,1-4H3
• InChIKey: JFMKWPQGJDBPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 3-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2,5-dimethylpyrazine
• 别名: 3-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0077846
• LogD (pH = 7.4): 1.8233268
• Log P: 1.9304061
• 摩尔折射率: 88.7711 cm^3
• 极化性: 33.45644 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3