2-amino-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 688195
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: c1(sc(c2c(c(nc(c2)c2[nH]ccc2)N)C#N)cn1)N1CCOCC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(s1)N1CCOCC1)c1ccc[nH]1
• InChI: InChI=1S/C17H16N6OS/c18-9-12-11(8-14(22-16(12)19)13-2-1-3-20-13)15-10-21-17(25-15)23-4-6-24-7-5-23/h1-3,8,10,20H,4-7H2,(H2,19,22)
• InChIKey: LWDHTRWSKDFYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-(1H-pyrrol-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419321
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2859945
• LogD (pH = 7.4): 2.2866712
• Log P: 2.2866797
• Molar Refractivity: 97.1422 cm^3
• Polarizability: 38.24791 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.75
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3