N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 744015
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCCc1nc2c(c(n1)C)CCC2)CC(C)C
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2)C
• InChI: InChI=1S/C19H25N5O2/c1-11(2)9-13-10-16(24-19(26)22-13)18(25)20-8-7-17-21-12(3)14-5-4-6-15(14)23-17/h10-11H,4-9H2,1-3H3,(H,20,25)(H,22,24,26)
• InChIKey: ANJBPFZWWDHDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: 6-isobutyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627928
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.193327
• LogD (pH = 7.4): 2.1913512
• Log P: 2.193696
• Molar Refractivity: 100.0977 cm^3
• Polarizability: 37.39502 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.75
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6