2-cyclopropyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 579723
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(C(=O)N(CC2(CO)CCCC2)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C17H25N3O2/c1-12-14(9-18-15(19-12)13-5-6-13)16(22)20(2)10-17(11-21)7-3-4-8-17/h9,13,21H,3-8,10-11H2,1-2H3
• InChIKey: VZJIDDZBGQLQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,4-dimethylpyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N,4-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4868516
• LogD (pH = 7.4): 1.4869454
• Log P: 1.4869466
• Molar Refractivity: 85.526 cm^3
• Polarizability: 32.493736 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -1.75
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5