1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(1H-pyrrol-1-yl)pentan-1-one

• ChemBase编号: 685408
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(N2CCN(C(=O)C(n3cccc3)CCC)CC2)nc(cnc1C)C
• Canonical SMILES: CCCC(C(=O)N1CCN(CC1)c1nc(C)cnc1C)n1cccc1
• InChI: InChI=1S/C19H27N5O/c1-4-7-17(22-8-5-6-9-22)19(25)24-12-10-23(11-13-24)18-16(3)20-14-15(2)21-18/h5-6,8-9,14,17H,4,7,10-13H2,1-3H3
• InChIKey: AZEIWBQCUWWWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(1H-pyrrol-1-yl)pentan-1-one
• IUPAC传统名: 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(pyrrol-1-yl)pentan-1-one
• 别名: 2,5-dimethyl-3-{4-[2-(1H-pyrrol-1-yl)pentanoyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0905824
• LogD (pH = 7.4): 2.0911398
• Log P: 2.091147
• 摩尔折射率: 98.7639 cm^3
• 极化性: 37.560406 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5