2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

• ChemBase ID: 663769
• Molecular Formular: C25H30N4
• Molecular Mass: 386.5325
• Monoisotopic Mass: 386.24704698
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4/c1-17-13-23-19(3)26-25(27-24(23)14-18(17)2)29-10-6-9-28(11-12-29)22-15-20-7-4-5-8-21(20)16-22/h4-5,7-8,13-14,22H,6,9-12,15-16H2,1-3H3
• InChIKey: DIBFCXJSEDBUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
• IUPAC Traditional name: 2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
• Synonyms: 2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0392728
• LogD (pH = 7.4): 3.4747596
• Log P: 5.3899746
• Molar Refractivity: 121.1119 cm^3
• Polarizability: 46.791306 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.93
• LOG S: -6.36
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2