5-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 372918
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: c12c(ncn(c1=O)CCc1c(=O)[nH]c(=O)[nH]c1)sc1c2CCNC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H15N5O3S/c21-12-8(5-17-15(23)19-12)2-4-20-7-18-13-11(14(20)22)9-1-3-16-6-10(9)24-13/h5,7,16H,1-4,6H2,(H2,17,19,21,23)
• InChIKey: PIJSQABZDQOEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[2-(4-oxo-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.735147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9204273
• LogD (pH = 7.4): -1.1959342
• Log P: -0.44995514
• Molar Refractivity: 88.9983 cm^3
• Polarizability: 32.545986 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.34
• LOG S: -1.89
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 3