1-{5-[(6-chloropyridin-2-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol

• ChemBase ID: 543104
• Molecular Formular: C20H26ClN5O
• Molecular Mass: 387.90634
• Monoisotopic Mass: 387.18258816
• SMILES: c1(nc2c(C(Nc3nc(Cl)ccc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1cccc(n1)Cl)(C)C
• InChI: InChI=1S/C20H26ClN5O/c1-20(2)10-15(23-18-5-3-4-17(21)25-18)14-12-22-19(24-16(14)11-20)26-8-6-13(27)7-9-26/h3-5,12-13,15,27H,6-11H2,1-2H3,(H,23,25)
• InChIKey: MBSBLMQFPQTOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(6-chloropyridin-2-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{5-[(6-chloropyridin-2-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• Synonyms: 1-{5-[(6-chloropyridin-2-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9967983
• LogD (pH = 7.4): 3.002584
• Log P: 3.0026581
• Molar Refractivity: 110.432 cm^3
• Polarizability: 40.7965 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.33
• LOG S: -5.73
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3