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

• ChemBase编号: 481680
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: c1(c(CNC(=O)[C@H](Cc2nc[nH]c2)N)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O2/c19-14-4-3-13(7-15(14)20)27-18-11(2-1-5-23-18)8-24-17(26)16(21)6-12-9-22-10-25-12/h1-5,7,9-10,16H,6,8,21H2,(H,22,25)(H,24,26)/t16-/m0/s1
• InChIKey: FEBCLSSJDHVYFV-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.895868
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.398714
• LogD (pH = 7.4): 0.71005434
• Log P: 1.2926512
• 摩尔折射率: 93.655 cm^3
• 极化性: 35.688457 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: 0.35
• LOG S: -3.53
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7