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

• ChemBase编号: 334730
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)[C@H](Cc2nc[nH]c2)N)cccn1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H23N5O2/c1-13-5-3-6-14(2)18(13)27-20-15(7-4-8-23-20)10-24-19(26)17(21)9-16-11-22-12-25-16/h3-8,11-12,17H,9-10,21H2,1-2H3,(H,22,25)(H,24,26)/t17-/m0/s1
• InChIKey: SHEHVNJAXMASIE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1H-imidazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1H-imidazol-4-yl)propanamide
• 别名: (2S)-2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1H-imidazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.083766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6573016
• LogD (pH = 7.4): 1.4515373
• Log P: 2.03409
• 摩尔折射率: 103.3046 cm^3
• 极化性: 39.79623 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: 0.89
• LOG S: -2.62
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7