4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 330933
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Nc1nc(N2CCN(CC2)C(=O)c2cccs2)c2c(n1)CCCC2
• InChI: InChI=1S/C17H21N5OS/c18-17-19-13-5-2-1-4-12(13)15(20-17)21-7-9-22(10-8-21)16(23)14-6-3-11-24-14/h3,6,11H,1-2,4-5,7-10H2,(H2,18,19,20)
• InChIKey: RCVHNHSZWUBKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-[4-(2-thienylcarbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.690956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0917526
• LogD (pH = 7.4): 2.4142632
• Log P: 2.7693367
• Molar Refractivity: 97.0509 cm^3
• Polarizability: 35.069313 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.51
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2