N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 444729
• Molecular Formular: C13H20N6O2
• Molecular Mass: 292.3369
• Monoisotopic Mass: 292.16477391
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C13H20N6O2/c1-4-19-7-15-18-10(19)5-6-14-12(20)11-8(2)16-13(21)17-9(11)3/h7-8H,4-6H2,1-3H3,(H,14,20)(H2,16,17,21)
• InChIKey: RBQZNARFVMAJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.667466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9106125
• LogD (pH = 7.4): -1.9104542
• Log P: -1.9104501
• Molar Refractivity: 80.2264 cm^3
• Polarizability: 29.100376 Å^3
• Polar Surface Area: 100.94 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: -0.76
• LOG S: -2.0
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5