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

• ChemBase ID: 679684
• Molecular Formular: C18H26N8O2
• Molecular Mass: 386.45144
• Monoisotopic Mass: 386.21787211
• SMILES: c1(nc(n[nH]1)N)C(=O)NC1c2c(nc(N3CCC(CC3)O)nc2)CC(C1)(C)C
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1[nH]nc(n1)N)(C)C
• InChI: InChI=1S/C18H26N8O2/c1-18(2)7-12(21-15(28)14-23-16(19)25-24-14)11-9-20-17(22-13(11)8-18)26-5-3-10(27)4-6-26/h9-10,12,27H,3-8H2,1-2H3,(H,21,28)(H3,19,23,24,25)
• InChIKey: UPMGAHPFZVEBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.930231
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.24141234
• LogD (pH = 7.4): 0.13905077
• Log P: 0.2482588
• Molar Refractivity: 107.1757 cm^3
• Polarizability: 38.610058 Å^3
• Polar Surface Area: 145.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.68
• LOG S: -2.6
• Polar Surface Area: 145.94 Å^2
• Rotatable Bonds: 3