3-[5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase ID: 744911
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(nc2c(cn1)C(NCc1scc(C#CCO)c1)CCC2)N(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C18H22N4OS/c1-22(2)18-20-11-15-16(6-3-7-17(15)21-18)19-10-14-9-13(12-24-14)5-4-8-23/h9,11-12,16,19,23H,3,6-8,10H2,1-2H3
• InChIKey: ZJALSDHLODSSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[5-({[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• Synonyms: 3-[5-({[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}methyl)-3-thienyl]-2-propyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.033456553
• LogD (pH = 7.4): 1.6898009
• Log P: 2.6014717
• Molar Refractivity: 96.0532 cm^3
• Polarizability: 36.56752 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -4.2
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5