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

• ChemBase ID: 428293
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nc2c(C(Nc3nccnc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1cnccn1)(C)C
• InChI: InChI=1S/C19H26N6O/c1-19(2)9-15(23-17-12-20-5-6-21-17)14-11-22-18(24-16(14)10-19)25-7-3-13(26)4-8-25/h5-6,11-13,15,26H,3-4,7-10H2,1-2H3,(H,21,23)
• InChIKey: URQPLWYABBRYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157346
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9553594
• LogD (pH = 7.4): 0.96069545
• Log P: 0.96076393
• Molar Refractivity: 102.409 cm^3
• Polarizability: 37.966328 Å^3
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.28
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 3