1-(3-methoxyphenoxy)-3-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propan-2-ol

• ChemBase ID: 438050
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNc1ncnc2c1c1CCNCc1s2)O
• InChI: InChI=1S/C19H22N4O3S/c1-25-13-3-2-4-14(7-13)26-10-12(24)8-21-18-17-15-5-6-20-9-16(15)27-19(17)23-11-22-18/h2-4,7,11-12,20,24H,5-6,8-10H2,1H3,(H,21,22,23)
• InChIKey: VJZWSQZVCXYUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07144
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0672596
• LogD (pH = 7.4): 0.4384278
• Log P: 1.9471781
• Molar Refractivity: 105.8419 cm^3
• Polarizability: 40.38087 Å^3
• Polar Surface Area: 88.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.23
• LOG S: -2.91
• Polar Surface Area: 88.53 Å^2
• Rotatable Bonds: 7