2-{[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]amino}pyridine-3-carboxamide

• ChemBase ID: 343513
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(nc2c(C(Nc3c(C(=O)N)cccn3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncccc1C(=O)N)(C)C
• InChI: InChI=1S/C21H28N6O2/c1-21(2)10-16(25-19-14(18(22)29)4-3-7-23-19)15-12-24-20(26-17(15)11-21)27-8-5-13(28)6-9-27/h3-4,7,12-13,16,28H,5-6,8-11H2,1-2H3,(H2,22,29)(H,23,25)
• InChIKey: RBPOYHUHHXBZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756274
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.489051
• LogD (pH = 7.4): 1.6760693
• Log P: 1.6790767
• Molar Refractivity: 113.6443 cm^3
• Polarizability: 41.710243 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.23
• LOG S: -4.85
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 4