N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase ID: 364575
• Molecular Formular: C25H28N6O2
• Molecular Mass: 444.52882
• Monoisotopic Mass: 444.22737417
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCCn1nc(ccc1=O)c1ccccc1)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C25H28N6O2/c32-22-13-12-20(18-8-2-1-3-9-18)29-31(22)17-14-26-24(33)23-19-10-4-5-11-21(19)27-25(28-23)30-15-6-7-16-30/h1-3,8-9,12-13H,4-7,10-11,14-17H2,(H,26,33)
• InChIKey: GDHJISXNVJABCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC Traditional name: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• Synonyms: N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.41469
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.440573
• LogD (pH = 7.4): 3.4407313
• Log P: 3.4407334
• Molar Refractivity: 128.9305 cm^3
• Polarizability: 47.24644 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -7.58