4-(2,2-dimethylpropyl)-N-[(2-methoxyphenyl)methyl]-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 518178
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C1(=C(NC(=O)NC1CC(C)(C)C)C)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)C1=C(C)NC(=O)NC1CC(C)(C)C)C
• InChI: InChI=1S/C20H29N3O3/c1-13-17(15(11-20(2,3)4)22-19(25)21-13)18(24)23(5)12-14-9-7-8-10-16(14)26-6/h7-10,15H,11-12H2,1-6H3,(H2,21,22,25)
• InChIKey: DZMPXYDCDPOZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropyl)-N-[(2-methoxyphenyl)methyl]-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 4-(2,2-dimethylpropyl)-N-[(2-methoxyphenyl)methyl]-N,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: 4-(2,2-dimethylpropyl)-N-(2-methoxybenzyl)-N,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.748656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8979696
• LogD (pH = 7.4): 1.8979688
• Log P: 1.8979704
• Molar Refractivity: 102.8923 cm^3
• Polarizability: 39.367874 Å^3
• Polar Surface Area: 70.67 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: 3.97
• LOG S: -5.21
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6