N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 454482
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2cnc(nc2)C(C)C)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)18-20-10-15(11-21-18)19(27)22-9-14-4-6-25(7-5-14)16-8-17(26)24(3)23-12-16/h8,10-14H,4-7,9H2,1-3H3,(H,22,27)
• InChIKey: SWCKPNOFSXODRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.821554
• LogD (pH = 7.4): 0.8215628
• Log P: 0.8215636
• Molar Refractivity: 105.356 cm^3
• Polarizability: 38.48926 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: 1.22
• LOG S: -2.94
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5