N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 605667
• Molecular Formular: C16H20ClN7O
• Molecular Mass: 361.8293
• Monoisotopic Mass: 361.14178598
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C16H20ClN7O/c1-2-18-16-19-9-11(10-20-16)15(25)21-12-5-7-24(8-6-12)14-4-3-13(17)22-23-14/h3-4,9-10,12H,2,5-8H2,1H3,(H,21,25)(H,18,19,20)
• InChIKey: XADITYVAAVIQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[1-(6-chloro-3-pyridazinyl)-4-piperidinyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820991
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7713069
• LogD (pH = 7.4): 0.77158356
• Log P: 0.77158725
• Molar Refractivity: 101.4214 cm^3
• Polarizability: 35.64745 Å^3
• Polar Surface Area: 95.93 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: 0.39
• LOG S: -2.17
• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 5