2-methyl-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrazine

• ChemBase编号: 508031
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C15H20N6O/c1-12-9-18-13(10-17-12)15(22)21-7-5-20(6-8-21)11-14-16-3-4-19(14)2/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: XUXCCGWXBGROOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}pyrazine
• 别名: 2-methyl-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.484665
• LogD (pH = 7.4): -0.91647196
• Log P: -0.8969209
• 摩尔折射率: 82.6767 cm^3
• 极化性: 31.336493 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3