3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpropanamide

• ChemBase ID: 398316
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: n1c(N2CCC(CC2)CCC(=O)NC2CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)CCC(=O)NC1CC1)N
• InChI: InChI=1S/C17H27N5O/c1-2-13-11-19-17(18)21-16(13)22-9-7-12(8-10-22)3-6-15(23)20-14-4-5-14/h11-12,14H,2-10H2,1H3,(H,20,23)(H2,18,19,21)
• InChIKey: PXESJZWJLQBYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpropanamide
• Synonyms: 3-[1-(2-amino-5-ethylpyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9276407
• LogD (pH = 7.4): 1.9947133
• Log P: 2.1486657
• Molar Refractivity: 93.2411 cm^3
• Polarizability: 34.43501 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -3.76
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6