N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 617610
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1c(c(C(=O)NCC2CN(CC2)C2CCCC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCC1CCN(C1)C1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-15-6-8-17(9-7-15)20-23-13-19(22(28)25-20)21(27)24-12-16-10-11-26(14-16)18-4-2-3-5-18/h6-9,13,16,18H,2-5,10-12,14H2,1H3,(H,24,27)(H,23,25,28)
• InChIKey: FTRXFLZUIFMXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.861465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69481635
• LogD (pH = 7.4): 1.7659919
• Log P: 3.9396734
• Molar Refractivity: 121.4266 cm^3
• Polarizability: 42.507233 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.69
• LOG S: -5.12
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5