6-ethoxy-4-methyl-2-{3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase ID: 851659
• Molecular Formular: C27H37N5O4
• Molecular Mass: 495.61378
• Monoisotopic Mass: 495.28455469
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H37N5O4/c1-3-36-22-6-7-24-23(17-22)19(2)28-27(29-24)32-10-4-5-21(18-32)26(34)30-11-8-20(9-12-30)25(33)31-13-15-35-16-14-31/h6-7,17,20-21H,3-5,8-16,18H2,1-2H3
• InChIKey: PCACBPBRFJOJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-4-methyl-2-{3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC Traditional name: 6-ethoxy-4-methyl-2-{3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• Synonyms: 6-ethoxy-4-methyl-2-(3-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]carbonyl}-1-piperidinyl)quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8606076
• LogD (pH = 7.4): 1.906232
• Log P: 1.9068466
• Molar Refractivity: 137.8939 cm^3
• Polarizability: 53.700314 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -4.56
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3