methyl (2S)-3-(4-hydroxyphenyl)-2-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propanoate

• ChemBase ID: 713972
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: c12c(sc3c2CCNC3)ncnc1N[C@H](C(=O)OC)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H](Nc1ncnc2c1c1CCNCc1s2)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H20N4O3S/c1-26-19(25)14(8-11-2-4-12(24)5-3-11)23-17-16-13-6-7-20-9-15(13)27-18(16)22-10-21-17/h2-5,10,14,20,24H,6-9H2,1H3,(H,21,22,23)/t14-/m0/s1
• InChIKey: GASMBPVXGJJBJY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(4-hydroxyphenyl)-2-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propanoate
• IUPAC Traditional name: methyl (2S)-3-(4-hydroxyphenyl)-2-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}propanoate
• Synonyms: methyl (2S)-3-(4-hydroxyphenyl)-2-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.599413
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.37142193
• LogD (pH = 7.4): 1.1393696
• Log P: 2.2745707
• Molar Refractivity: 104.8115 cm^3
• Polarizability: 39.777504 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.2
• LOG S: -2.3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 6