N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-N-propylpyrimidine-5-carboxamide

• ChemBase ID: 684855
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: C(=O)(c1c(ncnc1)C)N(C1Cc2c(C1)cccc2)CCC
• Canonical SMILES: CCCN(C(=O)c1cncnc1C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O/c1-3-8-21(18(22)17-11-19-12-20-13(17)2)16-9-14-6-4-5-7-15(14)10-16/h4-7,11-12,16H,3,8-10H2,1-2H3
• InChIKey: PKYCZSDESDLOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-N-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-N-propylpyrimidine-5-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-N-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4711962
• LogD (pH = 7.4): 2.471218
• Log P: 2.4712183
• Molar Refractivity: 87.8056 cm^3
• Polarizability: 33.050076 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -3.28
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4