N-methyl-4-(4-methylpiperazin-1-yl)-N-(pyrazin-2-ylmethyl)benzamide

• ChemBase编号: 434315
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(N(Cc1nccnc1)C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCN(CC1)C)Cc1nccnc1
• InChI: InChI=1S/C18H23N5O/c1-21-9-11-23(12-10-21)17-5-3-15(4-6-17)18(24)22(2)14-16-13-19-7-8-20-16/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: YNUYIVBLMLOPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylpiperazin-1-yl)-N-(pyrazin-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-(4-methylpiperazin-1-yl)-N-(pyrazin-2-ylmethyl)benzamide
• 别名: N-methyl-4-(4-methylpiperazin-1-yl)-N-(pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6450398
• LogD (pH = 7.4): 0.07712949
• Log P: 0.59700185
• 摩尔折射率: 95.1851 cm^3
• 极化性: 35.784214 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4