1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(isoquinolin-5-yl)urea

• ChemBase ID: 446770
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C18H24N4O2/c1-22(2)18(7-10-24-11-8-18)13-20-17(23)21-16-5-3-4-14-12-19-9-6-15(14)16/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H2,20,21,23)
• InChIKey: JELQTGJFZUGUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(isoquinolin-5-yl)urea
• IUPAC Traditional name: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(isoquinolin-5-yl)urea
• Synonyms: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-N'-isoquinolin-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.87193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5308216
• LogD (pH = 7.4): -0.932597
• Log P: 0.7764904
• Molar Refractivity: 95.1719 cm^3
• Polarizability: 37.337936 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.57
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4