(2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 832353
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C)Cc1c[nH]cn1
• InChI: InChI=1S/C18H20N6O3/c1-11(25)21-15(7-12-8-19-10-20-12)18(27)24(2)9-16-22-14-6-4-3-5-13(14)17(26)23-16/h3-6,8,10,15H,7,9H2,1-2H3,(H,19,20)(H,21,25)(H,22,23,26)/t15-/m0/s1
• InChIKey: SJMFXMBYVWOEGT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: (2S)-2-acetamido-3-(1H-imidazol-4-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• 别名: N-acetyl-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-L-histidinamide

理论计算性质

JChem

• Acid pKa: 9.647481
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8597451
• LogD (pH = 7.4): -1.1294018
• Log P: -1.0770059
• 摩尔折射率: 99.3835 cm^3
• 极化性: 36.76633 Å^3
• 极化表面积: 119.55 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: 5
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.65
• 极化表面积: 123.84 Å^2
• 可自由旋转的化学键: 6