3-amino-2-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide

• ChemBase编号: 556801
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(nc([nH]1)CNC(=O)C(CN)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: NCC(C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)C
• InChI: InChI=1S/C20H23N5O/c1-13-6-8-15(9-7-13)18-19(16-5-3-4-10-22-16)25-17(24-18)12-23-20(26)14(2)11-21/h3-10,14H,11-12,21H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: NWTVOLZXLJPPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-2-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• IUPAC传统名: 3-amino-2-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• 别名: 3-amino-2-methyl-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.089012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9548384
• LogD (pH = 7.4): 0.2826966
• Log P: 1.9240716
• 摩尔折射率: 101.1808 cm^3
• 极化性: 41.918404 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -3.74
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6