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

• ChemBase ID: 747435
• Molecular Formular: C13H22N6O2S
• Molecular Mass: 326.41778
• Monoisotopic Mass: 326.15249497
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc3c2CCNC3)N)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)c1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C13H22N6O2S/c1-2-22(20,21)19-7-5-18(6-8-19)12-10-3-4-15-9-11(10)16-13(14)17-12/h15H,2-9H2,1H3,(H2,14,16,17)
• InChIKey: LCJRURXCTNXKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.318642
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.976923
• LogD (pH = 7.4): -1.2506179
• Log P: -0.64014393
• Molar Refractivity: 86.9409 cm^3
• Polarizability: 32.757736 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -1.12
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 2