4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 844440
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C20H28N6O2/c1-28-13-12-25-11-8-22-18(25)14-6-9-26(10-7-14)19(27)17-15-4-2-3-5-16(15)23-20(21)24-17/h8,11,14H,2-7,9-10,12-13H2,1H3,(H2,21,23,24)
• InChIKey: BEDQVQPCBBOTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.915167
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.68784547
• LogD (pH = 7.4): 1.3311021
• Log P: 1.3606058
• Molar Refractivity: 108.0588 cm^3
• Polarizability: 40.060856 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.83
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5