5-[6-(morpholin-4-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 321541
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(cc(c2c3c(CNCC3)ccc2)ncn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H20N4O/c1-2-13-11-18-5-4-14(13)15(3-1)16-10-17(20-12-19-16)21-6-8-22-9-7-21/h1-3,10,12,18H,4-9,11H2
• InChIKey: ABIGEEAAJOLBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(morpholin-4-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[6-(morpholin-4-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0186766
• LogD (pH = 7.4): 0.20640045
• Log P: 2.1650493
• Molar Refractivity: 87.8607 cm^3
• Polarizability: 34.20657 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -0.96
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2