2,6-diamino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 690546
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C17H16N4OS/c18-8-13-16(15-6-10(9-23-15)2-1-5-22)12-7-11(19)3-4-14(12)21-17(13)20/h6,9,11,22H,3-5,7,19H2,(H2,20,21)
• InChIKey: XVHAHAYYEWHZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,6-diamino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2,6-diamino-4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090491
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6767982
• LogD (pH = 7.4): -1.0979398
• Log P: 1.3406386
• Molar Refractivity: 89.4959 cm^3
• Polarizability: 35.053047 Å^3
• Polar Surface Area: 108.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.44
• LOG S: -2.91
• Polar Surface Area: 108.95 Å^2
• Rotatable Bonds: 3