4-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]pyrimidine-5-carboxylic acid

• ChemBase ID: 338399
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(C(=O)O)cncn1
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1ncncc1C(=O)O
• InChI: InChI=1S/C14H20N4O3/c19-8-14-3-1-4-16-11(14)2-5-18(7-14)12-10(13(20)21)6-15-9-17-12/h6,9,11,16,19H,1-5,7-8H2,(H,20,21)/t11-,14-/m1/s1
• InChIKey: KRZRYRWDRUDDGI-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]pyrimidine-5-carboxylic acid
• Synonyms: 4-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.465418
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.0067377
• LogD (pH = 7.4): -2.7617564
• Log P: -2.7642097
• Molar Refractivity: 78.2804 cm^3
• Polarizability: 29.333843 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.31
• LOG S: -1.96
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 3