1-[7-(ethanesulfonyl)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine

• ChemBase ID: 735278
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C)N2CCCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C14H22N4O2S/c1-3-21(19,20)18-9-6-12-13(10-18)15-11(2)16-14(12)17-7-4-5-8-17/h3-10H2,1-2H3
• InChIKey: PLXWLFUVXDXCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(ethanesulfonyl)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine
• IUPAC Traditional name: 1-[7-(ethanesulfonyl)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine
• Synonyms: 7-(ethylsulfonyl)-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1193501
• LogD (pH = 7.4): 1.2845976
• Log P: 1.2871716
• Molar Refractivity: 83.7045 cm^3
• Polarizability: 31.900572 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2