7-methoxy-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinazoline

• ChemBase ID: 336807
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(CC1)CCN1CCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)CCN1CCCC1
• InChI: InChI=1S/C21H30N4O/c1-16-19-6-5-18(26-2)15-20(19)23-21(22-16)25-13-8-17(9-14-25)7-12-24-10-3-4-11-24/h5-6,15,17H,3-4,7-14H2,1-2H3
• InChIKey: GJAXIJUMIHFXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinazoline
• IUPAC Traditional name: 7-methoxy-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinazoline
• Synonyms: 7-methoxy-4-methyl-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.21070156
• LogD (pH = 7.4): 0.74793583
• Log P: 3.4454105
• Molar Refractivity: 106.7179 cm^3
• Polarizability: 41.815086 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -3.75
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5