N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 548080
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1c(nc(nc1)C(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H19N5O3/c1-9(2)14-17-8-11(10(3)18-14)15(23)16-6-7-20-13(22)5-4-12(21)19-20/h4-5,8-9H,6-7H2,1-3H3,(H,16,23)(H,19,21)
• InChIKey: KLHMYHGZRWGQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2-isopropyl-4-methylpyrimidine-5-carboxamide
• Synonyms: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2-isopropyl-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.904851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.038997386
• LogD (pH = 7.4): -0.04010535
• Log P: -0.038864844
• Molar Refractivity: 84.6938 cm^3
• Polarizability: 31.176983 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -2.32
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 5