2-(2-methyl-1H-imidazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 792423
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C18H26N6O/c1-14(24-8-7-19-15(24)2)18(25)21-13-16-5-4-6-20-17(16)23-11-9-22(3)10-12-23/h4-8,14H,9-13H2,1-3H3,(H,21,25)
• InChIKey: ZXDFDNIRKWOCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 2-(2-methyl-1H-imidazol-1-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.071599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.273588
• LogD (pH = 7.4): 0.20305274
• Log P: 0.7214193
• 摩尔折射率: 98.8955 cm^3
• 极化性: 37.319427 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.7
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5