N-[(3,4,5-trimethoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 698334
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNc2ncnc3c2c2CCNCc2s3)cc(c1OC)OC
• InChI: InChI=1S/C19H22N4O3S/c1-24-13-6-11(7-14(25-2)17(13)26-3)8-21-18-16-12-4-5-20-9-15(12)27-19(16)23-10-22-18/h6-7,10,20H,4-5,8-9H2,1-3H3,(H,21,22,23)
• InChIKey: CUOSCWFNBFMXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4,5-trimethoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: N-[(3,4,5-trimethoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: N-(3,4,5-trimethoxybenzyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.698015
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6717314
• LogD (pH = 7.4): 0.8340927
• Log P: 2.3425941
• Molar Refractivity: 106.8662 cm^3
• Polarizability: 40.434677 Å^3
• Polar Surface Area: 77.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -2.65
• Polar Surface Area: 77.53 Å^2
• Rotatable Bonds: 6