(4aS,8aS)-2-[4-(propan-2-yl)pyrimidin-2-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 722601
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCNC3)O)nc(ccn1)C(C)C
• Canonical SMILES: CC(c1ccnc(n1)N1CC[C@@]2([C@H](C1)CNCC2)O)C
• InChI: InChI=1S/C15H24N4O/c1-11(2)13-3-6-17-14(18-13)19-8-5-15(20)4-7-16-9-12(15)10-19/h3,6,11-12,16,20H,4-5,7-10H2,1-2H3/t12-,15-/m0/s1
• InChIKey: UAKISUYMICDWPD-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[4-(propan-2-yl)pyrimidin-2-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4-isopropylpyrimidin-2-yl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(4-isopropylpyrimidin-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.221045
• LogD (pH = 7.4): -1.1643035
• Log P: 0.9711434
• Molar Refractivity: 79.8165 cm^3
• Polarizability: 30.545193 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -1.86
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2