2-(ethylamino)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 447023
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)NCc2c(cc3c(c2)CCC3)OC)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H22N4O2/c1-3-19-18-21-10-15(11-22-18)17(23)20-9-14-7-12-5-4-6-13(12)8-16(14)24-2/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: QSDFFWLGQOMMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2068217
• LogD (pH = 7.4): 2.20691
• Log P: 2.2069113
• Molar Refractivity: 95.5428 cm^3
• Polarizability: 34.794838 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -3.72
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6