4,6,7-trimethyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]quinazoline

• ChemBase ID: 826392
• Molecular Formular: C21H26N4S
• Molecular Mass: 366.52294
• Monoisotopic Mass: 366.18781785
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H26N4S/c1-15-12-19-17(3)22-21(23-20(19)13-16(15)2)25-8-5-7-24(9-10-25)14-18-6-4-11-26-18/h4,6,11-13H,5,7-10,14H2,1-3H3
• InChIKey: GHFUIPOJGXLYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• IUPAC Traditional name: 4,6,7-trimethyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• Synonyms: 4,6,7-trimethyl-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9033079
• LogD (pH = 7.4): 3.6413562
• Log P: 4.9145393
• Molar Refractivity: 110.267 cm^3
• Polarizability: 42.58708 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.64
• LOG S: -5.33
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3