2-amino-6-(4-methoxyphenyl)-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile

• ChemBase ID: 789425
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(sc(c2c(c(nc(c2)c2ccc(cc2)OC)N)C#N)cn1)N1CCCC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(s1)N1CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H19N5OS/c1-26-14-6-4-13(5-7-14)17-10-15(16(11-21)19(22)24-17)18-12-23-20(27-18)25-8-2-3-9-25/h4-7,10,12H,2-3,8-9H2,1H3,(H2,22,24)
• InChIKey: LQQASZIJJFLCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.097822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7525835
• LogD (pH = 7.4): 3.7534106
• Log P: 3.753421
• Molar Refractivity: 107.4356 cm^3
• Polarizability: 42.38031 Å^3
• Polar Surface Area: 88.06 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: 2.96
• LOG S: -4.75
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 4