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

• ChemBase编号: 858544
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(N2CCOCC2)c(CNC(=O)[C@H](Cc2nc[nH]c2)N)cccn1
• Canonical SMILES: N[C@H](C(=O)NCc1cccnc1N1CCOCC1)Cc1nc[nH]c1
• InChI: InChI=1S/C16H22N6O2/c17-14(8-13-10-18-11-21-13)16(23)20-9-12-2-1-3-19-15(12)22-4-6-24-7-5-22/h1-3,10-11,14H,4-9,17H2,(H,18,21)(H,20,23)/t14-/m0/s1
• InChIKey: YSOBISLEMSOWBC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.085651
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9604838
• LogD (pH = 7.4): -1.2080346
• Log P: -0.6034965
• 摩尔折射率: 90.4845 cm^3
• 极化性: 34.429554 Å^3
• 极化表面积: 109.16 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: -1.98
• LOG S: -1.23
• 极化表面积: 109.16 Å^2
• 可自由旋转的化学键: 6