methyl 5-{[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 717696
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C16H21N5O4S/c1-19(2)15-11-7-8-21(9-12(11)17-10-18-15)26(23,24)14-6-5-13(20(14)3)16(22)25-4/h5-6,10H,7-9H2,1-4H3
• InChIKey: RPFDHPGYJFBYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl]-1-methylpyrrole-2-carboxylate
• Synonyms: methyl 5-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9480836
• LogD (pH = 7.4): 0.96752876
• Log P: 0.96778256
• Molar Refractivity: 97.6273 cm^3
• Polarizability: 37.033978 Å^3
• Polar Surface Area: 97.63 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: 1.31
• LOG S: -3.08
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 4