5-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 515124
• Molecular Formular: C19H27N7O2
• Molecular Mass: 385.46338
• Monoisotopic Mass: 385.22262314
• SMILES: c1(cc([nH]n1)N)C(=O)NC1c2c(nc(N3CCC(CC3)O)nc2)CC(C1)(C)C
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1n[nH]c(c1)N)(C)C
• InChI: InChI=1S/C19H27N7O2/c1-19(2)8-14(22-17(28)13-7-16(20)25-24-13)12-10-21-18(23-15(12)9-19)26-5-3-11(27)4-6-26/h7,10-11,14,27H,3-6,8-9H2,1-2H3,(H,22,28)(H3,20,24,25)
• InChIKey: WXIGMXLVQLZMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.750684
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.3482256
• LogD (pH = 7.4): 0.3516364
• Log P: 0.35358885
• Molar Refractivity: 107.4597 cm^3
• Polarizability: 39.45364 Å^3
• Polar Surface Area: 133.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.36
• LOG S: -2.32
• Polar Surface Area: 133.05 Å^2
• Rotatable Bonds: 3