3-[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 569279
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H24N4O3/c22-21-23-17-9-2-1-8-16(17)18(24-21)19(26)25-10-4-7-15(12-25)13-5-3-6-14(11-13)20(27)28/h3,5-6,11,15H,1-2,4,7-10,12H2,(H,27,28)(H2,22,23,24)
• InChIKey: NNGHVYNMQRADCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.050903
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4458594
• LogD (pH = 7.4): -0.21873546
• Log P: 2.7814062
• Molar Refractivity: 106.8917 cm^3
• Polarizability: 39.427147 Å^3
• Polar Surface Area: 109.41 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: 3.05
• LOG S: -4.58
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 3