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

• ChemBase ID: 744510
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C17H23N5O2S/c1-24-5-4-22-9-11(6-14(22)23)7-19-16-15-12-2-3-18-8-13(12)25-17(15)21-10-20-16/h10-11,18H,2-9H2,1H3,(H,19,20,21)
• InChIKey: FORNQGYCCNGQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.20113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8378441
• LogD (pH = 7.4): -1.3322219
• Log P: 0.17665398
• Molar Refractivity: 99.1023 cm^3
• Polarizability: 37.367813 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.56
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6