N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase ID: 693799
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H19N5O2/c1-4-13-17-8-12(9-18-13)14(21)16-5-6-20-11(3)7-10(2)19-15(20)22/h7-9H,4-6H2,1-3H3,(H,16,21)
• InChIKey: MCUFNOBQRZSBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-ethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: -0.66
• LOG S: -2.14

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.185015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39669114
• LogD (pH = 7.4): 0.3967031
• Log P: 0.39670393
• Molar Refractivity: 84.2508 cm^3
• Polarizability: 30.721367 Å^3
• Polar Surface Area: 87.55 Å^2