methyl 1-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate

• ChemBase ID: 420280
• Molecular Formular: C19H25ClN4O3
• Molecular Mass: 392.8798
• Monoisotopic Mass: 392.16151836
• SMILES: n1c(c2c(nc1CN1C(C(=O)OC)CCCC1)ccc(c2)Cl)NCCOC
• Canonical SMILES: COCCNc1nc(CN2CCCCC2C(=O)OC)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H25ClN4O3/c1-26-10-8-21-18-14-11-13(20)6-7-15(14)22-17(23-18)12-24-9-4-3-5-16(24)19(25)27-2/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: VYIUPNWHEADZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• Synonyms: methyl 1-({6-chloro-4-[(2-methoxyethyl)amino]-2-quinazolinyl}methyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373499
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9988227
• LogD (pH = 7.4): 3.0407062
• Log P: 3.0412672
• Molar Refractivity: 105.9505 cm^3
• Polarizability: 41.56781 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.48
• LOG S: -4.05
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6