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

• ChemBase编号: 348491
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CCn2c(ncc2)CC)cccn1
• Canonical SMILES: CCc1nccn1CCC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C19H28N6O/c1-3-17-20-8-10-24(17)9-6-18(26)22-15-16-5-4-7-21-19(16)25-13-11-23(2)12-14-25/h4-5,7-8,10H,3,6,9,11-15H2,1-2H3,(H,22,26)
• InChIKey: CAGBNEDXSMGDGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.465738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8992345
• LogD (pH = 7.4): 0.58410275
• Log P: 1.0902036
• 摩尔折射率: 103.7279 cm^3
• 极化性: 39.159878 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7