N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 658010
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C20H26N6O2/c1-12-16(17(23-19(28)22-12)13-7-6-8-21-10-13)18(27)26(5)11-14-9-15(25-24-14)20(2,3)4/h6-10,17H,11H2,1-5H3,(H,24,25)(H2,22,23,28)
• InChIKey: CICHDGCXBHBVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,4-dimethyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.500043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.74211067
• LogD (pH = 7.4): 0.8056772
• Log P: 0.8065689
• Molar Refractivity: 107.8463 cm^3
• Polarizability: 40.442196 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -1.73
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 5