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

• ChemBase ID: 475104
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: S(=O)(=O)(N1CCN(c2c3c(ncn2)CNCC3)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H21N5O2S/c23-25(24,14-4-2-1-3-5-14)22-10-8-21(9-11-22)17-15-6-7-18-12-16(15)19-13-20-17/h1-5,13,18H,6-12H2
• InChIKey: ZVYLBXFLQXDQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1662673
• LogD (pH = 7.4): 0.54906654
• Log P: 1.1155249
• Molar Refractivity: 97.5711 cm^3
• Polarizability: 37.439102 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -0.95
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2