(2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 367535
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)([C@@H](NC(=O)C)Cc1nc[nH]c1)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N(Cc1cccc2c1cccn2)C)Cc1c[nH]cn1
• InChI: InChI=1S/C19H21N5O2/c1-13(25)23-18(9-15-10-20-12-22-15)19(26)24(2)11-14-5-3-7-17-16(14)6-4-8-21-17/h3-8,10,12,18H,9,11H2,1-2H3,(H,20,22)(H,23,25)/t18-/m0/s1
• InChIKey: FPNUSTYPEMPFPF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: N-acetyl-N-methyl-N-(5-quinolinylmethyl)-L-histidinamide

理论计算性质

JChem

• Acid pKa: 12.443823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47003743
• LogD (pH = 7.4): 0.27984473
• Log P: 0.33035234
• 摩尔折射率: 97.0866 cm^3
• 极化性: 38.651577 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.09
• LOG S: -3.0
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6