methyl 3-{[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase ID: 686733
• Molecular Formular: C15H18N4O4S2
• Molecular Mass: 382.45782
• Monoisotopic Mass: 382.07694708
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C15H18N4O4S2/c1-18(2)14-10-4-6-19(8-11(10)16-9-17-14)25(21,22)12-5-7-24-13(12)15(20)23-3/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: MGIVEBQMZLSKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl]thiophene-2-carboxylate
• Synonyms: methyl 3-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]sulfonyl}thiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5481117
• LogD (pH = 7.4): 1.5675578
• Log P: 1.5678116
• Molar Refractivity: 95.7309 cm^3
• Polarizability: 36.292114 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -3.08
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4