N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 762339
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1c(N2CC(CNC(=O)c3nc(ncc3)C(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N6O2/c1-12(2)17-19-6-4-15(22-17)18(26)20-9-13-5-7-24(11-13)14-8-16(25)23(3)21-10-14/h4,6,8,10,12-13H,5,7,9,11H2,1-3H3,(H,20,26)
• InChIKey: KVURFLTVAMMDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrimidine-4-carboxamide
• Synonyms: 2-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989303
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8337434
• LogD (pH = 7.4): 0.83375484
• Log P: 0.8337551
• Molar Refractivity: 100.2842 cm^3
• Polarizability: 36.65896 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -3.17
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5