2-cyclopropyl-6-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 822376
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c22-17(14-10-19-16(12-8-9-12)21-18(14)23)20-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,10,12,15H,3,5,7-9H2,(H,20,22)(H,19,21,23)/t15-/m0/s1
• InChIKey: ZQCWSTZMAGNXHO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-6-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.948008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9878151
• LogD (pH = 7.4): 1.9772294
• Log P: 1.9879549
• Molar Refractivity: 86.3365 cm^3
• Polarizability: 33.06619 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -2.53
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3