1-(benzenesulfonyl)-N-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 417698
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: S(=O)(=O)(N1CCC(Nc2c3c(ncn2)CNCC3)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCC(CC1)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C18H23N5O2S/c24-26(25,15-4-2-1-3-5-15)23-10-7-14(8-11-23)22-18-16-6-9-19-12-17(16)20-13-21-18/h1-5,13-14,19H,6-12H2,(H,20,21,22)
• InChIKey: MKHCUHCNOOIFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-N-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: 1-(benzenesulfonyl)-N-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: N-[1-(phenylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.363676
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6273048
• LogD (pH = 7.4): 0.08900256
• Log P: 0.6599457
• Molar Refractivity: 102.7373 cm^3
• Polarizability: 39.27635 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -1.97
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3