(2S)-2-amino-N-ethyl-3-(1H-imidazol-4-yl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 747490
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC
• Canonical SMILES: CCN(C(=O)[C@H](Cc1c[nH]cn1)N)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H24N6O/c1-3-24(18(25)14(19)9-13-10-20-11-21-13)7-6-17-22-15-5-4-12(2)8-16(15)23-17/h4-5,8,10-11,14H,3,6-7,9,19H2,1-2H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: MTVCLWPNOYTDNA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-ethyl-3-(1H-imidazol-4-yl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: (2S)-2-amino-N-ethyl-3-(1H-imidazol-4-yl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: (2S)-2-amino-N-ethyl-3-(1H-imidazol-4-yl)-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.035999
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3048701
• LogD (pH = 7.4): 0.23260258
• Log P: 0.8205178
• 摩尔折射率: 96.4482 cm^3
• 极化性: 38.441174 Å^3
• 极化表面积: 103.69 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: 3
• Log P: 0.47
• LOG S: -2.08
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 7