4-(2-chloro-6-fluorophenyl)-N,6-dimethyl-2-oxo-N-(pyrazin-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 412761
• Molecular Formular: C18H17ClFN5O2
• Molecular Mass: 389.8112832
• Monoisotopic Mass: 389.10548071
• SMILES: C1(=C(NC(=O)NC1c1c(Cl)cccc1F)C)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1c(F)cccc1Cl)C(=O)N(Cc1nccnc1)C)C
• InChI: InChI=1S/C18H17ClFN5O2/c1-10-14(17(26)25(2)9-11-8-21-6-7-22-11)16(24-18(27)23-10)15-12(19)4-3-5-13(15)20/h3-8,16H,9H2,1-2H3,(H2,23,24,27)
• InChIKey: VECOAGHMJNRNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-6-fluorophenyl)-N,6-dimethyl-2-oxo-N-(pyrazin-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-(2-chloro-6-fluorophenyl)-N,6-dimethyl-2-oxo-N-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4-(2-chloro-6-fluorophenyl)-N,6-dimethyl-2-oxo-N-(pyrazin-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2620197
• LogD (pH = 7.4): 0.26200354
• Log P: 0.2620233
• Molar Refractivity: 98.3296 cm^3
• Polarizability: 37.094986 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.58
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4