7-methanesulfonyl-4-methyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)azepan-1-yl]quinazoline

• ChemBase ID: 615402
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2S/c1-18-23-10-9-22(32(2,30)31)16-24(23)27-25(26-18)28-13-5-8-21(12-15-28)29-14-11-19-6-3-4-7-20(19)17-29/h3-4,6-7,9-10,16,21H,5,8,11-15,17H2,1-2H3
• InChIKey: XMQDRMGNZSYBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methanesulfonyl-4-methyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)azepan-1-yl]quinazoline
• IUPAC Traditional name: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-1-yl]-7-methanesulfonyl-4-methylquinazoline
• Synonyms: 2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-azepanyl]-4-methyl-7-(methylsulfonyl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.23983274
• LogD (pH = 7.4): 1.7789351
• Log P: 3.4921017
• Molar Refractivity: 129.7881 cm^3
• Polarizability: 51.09957 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.69
• LOG S: -4.75
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2