1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]azepan-4-amine

• ChemBase ID: 643433
• Molecular Formular: C23H30N4O2S2
• Molecular Mass: 458.6399
• Monoisotopic Mass: 458.18101822
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NC(Cc2cscc2)C)CCC1
• Canonical SMILES: CC(Cc1cscc1)NC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H30N4O2S2/c1-16(13-18-9-12-30-15-18)24-19-5-4-10-27(11-8-19)23-25-17(2)21-7-6-20(31(3,28)29)14-22(21)26-23/h6-7,9,12,14-16,19,24H,4-5,8,10-11,13H2,1-3H3
• InChIKey: BJDLJLQOEFCTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]azepan-4-amine
• IUPAC Traditional name: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]azepan-4-amine
• Synonyms: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[1-methyl-2-(3-thienyl)ethyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32844108
• LogD (pH = 7.4): 0.9073
• Log P: 3.5548432
• Molar Refractivity: 127.4634 cm^3
• Polarizability: 50.46419 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -5.18
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5