2-amino-N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-2-methylpropanamide

• ChemBase ID: 684873
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(nc2c(C(NC(=O)C(N)(C)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)C(N)(C)C)(C)C
• InChI: InChI=1S/C19H31N5O2/c1-18(2)9-14(22-16(26)19(3,4)20)13-11-21-17(23-15(13)10-18)24-7-5-12(25)6-8-24/h11-12,14,25H,5-10,20H2,1-4H3,(H,22,26)
• InChIKey: IPKBZGPRKTYKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545238
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1622744
• LogD (pH = 7.4): -0.63283014
• Log P: 0.6264153
• Molar Refractivity: 102.087 cm^3
• Polarizability: 39.12712 Å^3
• Polar Surface Area: 104.37 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: 2.02
• LOG S: -3.56
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 3