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

• ChemBase编号: 417477
• 分子式: C19H19F2N5O2
• 平均质量: 387.3832664
• 单一同位素质量: 387.15068131
• SMILES: c1(c(Oc2c(CNC(=O)[C@H](Cc3nc[nH]c3)N)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H19F2N5O2/c1-11-4-5-15(17(21)16(11)20)28-19-12(3-2-6-24-19)8-25-18(27)14(22)7-13-9-23-10-26-13/h2-6,9-10,14H,7-8,22H2,1H3,(H,23,26)(H,25,27)/t14-/m0/s1
• InChIKey: DUVIBEYVWFNJNC-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.934427
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8852885
• LogD (pH = 7.4): 1.2234869
• Log P: 1.8060726
• 摩尔折射率: 98.6962 cm^3
• 极化性: 37.443485 Å^3
• 极化表面积: 105.92 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: 5
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.48
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7