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

• ChemBase ID: 862118
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: c1(nc2c(C(Nc3cc(C4CC4)ncn3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncnc(c1)C1CC1)(C)C
• InChI: InChI=1S/C22H30N6O/c1-22(2)10-18(26-20-9-17(14-3-4-14)24-13-25-20)16-12-23-21(27-19(16)11-22)28-7-5-15(29)6-8-28/h9,12-15,18,29H,3-8,10-11H2,1-2H3,(H,24,25,26)
• InChIKey: AFECAEFUGCAARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176694
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0309415
• LogD (pH = 7.4): 2.376952
• Log P: 2.3837647
• Molar Refractivity: 115.3778 cm^3
• Polarizability: 42.67885 Å^3
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -5.28
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 4