N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase ID: 750973
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(nc2c(C(NC(=O)c3ncccc3O)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(c1ncccc1O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H19N5O2/c1-21(2)16-18-9-10-11(5-3-6-12(10)20-16)19-15(23)14-13(22)7-4-8-17-14/h4,7-9,11,22H,3,5-6H2,1-2H3,(H,19,23)
• InChIKey: QEQCRUNTTZKMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-hydroxypyridine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-hydroxypyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5357833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.001459
• LogD (pH = 7.4): 1.7810152
• Log P: 2.0126762
• Molar Refractivity: 86.8946 cm^3
• Polarizability: 32.09363 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -3.55
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3