(2S)-2-[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]-3-hydroxypropanamide

• ChemBase ID: 458442
• Molecular Formular: C12H21N5O2
• Molecular Mass: 267.32744
• Monoisotopic Mass: 267.16952494
• SMILES: c1(nc(nc(c1CCCC)C)N)N[C@H](C(=O)N)CO
• Canonical SMILES: CCCCc1c(nc(nc1C)N)N[C@H](C(=O)N)CO
• InChI: InChI=1S/C12H21N5O2/c1-3-4-5-8-7(2)15-12(14)17-11(8)16-9(6-18)10(13)19/h9,18H,3-6H2,1-2H3,(H2,13,19)(H3,14,15,16,17)/t9-/m0/s1
• InChIKey: HCASWLMRGHCAGZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501178
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.6269186
• LogD (pH = 7.4): -0.3546336
• Log P: 0.13822371
• Molar Refractivity: 75.2561 cm^3
• Polarizability: 27.270966 Å^3
• Polar Surface Area: 127.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.91
• LOG S: -1.52
• Polar Surface Area: 127.15 Å^2
• Rotatable Bonds: 7