1-[4-(2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 861699
• Molecular Formular: C25H37N5O2
• Molecular Mass: 439.59358
• Monoisotopic Mass: 439.29472545
• SMILES: c1(c2c(nc(n1)CN1C(CCOC)CCCC1)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C25H37N5O2/c1-19-8-6-10-22-24(19)26-23(18-30-12-5-4-9-21(30)11-17-32-3)27-25(22)29-14-7-13-28(15-16-29)20(2)31/h6,8,10,21H,4-5,7,9,11-18H2,1-3H3
• InChIKey: UIRSZVRYMBBOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}-8-methylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 4-(4-acetyl-1,4-diazepan-1-yl)-2-{[2-(2-methoxyethyl)-1-piperidinyl]methyl}-8-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4743881
• LogD (pH = 7.4): 2.9699328
• Log P: 3.1851423
• Molar Refractivity: 129.545 cm^3
• Polarizability: 50.387714 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -2.18
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5