N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase ID: 865501
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(c2nnc(NC[C@@H]3Oc4c(CC3)cccc4)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-23-11-10-19-18(23)15-8-9-17(22-21-15)20-12-14-7-6-13-4-2-3-5-16(13)24-14/h2-5,8-11,14H,6-7,12H2,1H3,(H,20,22)/t14-/m1/s1
• InChIKey: SFWQVNXNERCFLT-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.135742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5449624
• LogD (pH = 7.4): 2.547112
• Log P: 2.5471396
• Molar Refractivity: 104.9858 cm^3
• Polarizability: 35.36433 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.81
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4