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

• ChemBase ID: 840709
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: c1(nc2c(C(Nc3ncnc(c3)N)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncnc(c1)N)(C)C
• InChI: InChI=1S/C19H27N7O/c1-19(2)8-14(24-17-7-16(20)22-11-23-17)13-10-21-18(25-15(13)9-19)26-5-3-12(27)4-6-26/h7,10-12,14,27H,3-6,8-9H2,1-2H3,(H3,20,22,23,24)
• InChIKey: OBOBGJRSYWPVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176881
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.35366157
• LogD (pH = 7.4): 0.9886177
• Log P: 1.23813
• Molar Refractivity: 108.401 cm^3
• Polarizability: 39.11063 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 3