(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-3-hydroxypropanamide

• ChemBase ID: 382714
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: c1(nc(nc2c1CCCC2)N)N[C@H](C(=O)N)CO
• Canonical SMILES: OC[C@@H](C(=O)N)Nc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C11H17N5O2/c12-9(18)8(5-17)14-10-6-3-1-2-4-7(6)15-11(13)16-10/h8,17H,1-5H2,(H2,12,18)(H3,13,14,15,16)/t8-/m0/s1
• InChIKey: GHMVKNYALJLXML-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-3-hydroxypropanamide
• IUPAC Traditional name: (2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-3-hydroxypropanamide
• Synonyms: N~2~-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-L-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475252
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2000997
• LogD (pH = 7.4): -0.87971646
• Log P: -0.51410365
• Molar Refractivity: 68.8788 cm^3
• Polarizability: 24.729582 Å^3
• Polar Surface Area: 127.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.09
• LOG S: -2.2
• Polar Surface Area: 127.15 Å^2
• Rotatable Bonds: 4