4-[5-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-2-amine

• ChemBase ID: 637010
• Molecular Formular: C19H22N4O4S
• Molecular Mass: 402.46738
• Monoisotopic Mass: 402.1361762
• SMILES: S(=O)(=O)(c1c2c(CN(C(=O)c3cc(ncc3)N)CC2)ccc1)N1CCOCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCc2c(C1)cccc2S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4S/c20-18-12-14(4-6-21-18)19(24)22-7-5-16-15(13-22)2-1-3-17(16)28(25,26)23-8-10-27-11-9-23/h1-4,6,12H,5,7-11,13H2,(H2,20,21)
• InChIKey: LOKCUONANJCRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 4-[5-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-2-amine
• Synonyms: 4-{[5-(morpholin-4-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.29907346
• LogD (pH = 7.4): 0.41659886
• Log P: 0.41834146
• Molar Refractivity: 106.7348 cm^3
• Polarizability: 40.45254 Å^3
• Polar Surface Area: 105.83 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: 0.11
• LOG S: -3.54
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 2