N-(5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)acetamide

• ChemBase ID: 537958
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2sc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H29N5OS/c1-15-12-20-17(3)24-23(26-21(20)13-16(15)2)28-9-5-8-27(10-11-28)14-19-6-7-22(30-19)25-18(4)29/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,25,29)
• InChIKey: PBNFDVYKPUKBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)acetamide
• IUPAC Traditional name: N-(5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)acetamide
• Synonyms: N-(5-{[4-(4,6,7-trimethyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}-2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.176045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7984954
• LogD (pH = 7.4): 3.586463
• Log P: 4.3182454
• Molar Refractivity: 124.2899 cm^3
• Polarizability: 47.453384 Å^3
• Polar Surface Area: 61.36 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: 3.84
• LOG S: -6.04
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4