(2S)-2-amino-3-(1H-imidazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 335874
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@H](Cc2nc[nH]c2)N)CC1)C
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25N7O2/c1-23-16(25)7-14(10-22-23)24-4-2-12(3-5-24)8-20-17(26)15(18)6-13-9-19-11-21-13/h7,9-12,15H,2-6,8,18H2,1H3,(H,19,21)(H,20,26)/t15-/m0/s1
• InChIKey: AUWMXWRWXCGBIE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.088578
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.386372
• LogD (pH = 7.4): -2.2775345
• Log P: -1.6947342
• 摩尔折射率: 99.045 cm^3
• 极化性: 37.075077 Å^3
• 极化表面积: 119.71 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: -2.13
• LOG S: -1.31
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 6