N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 580297
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(ncc(C(=O)NC[C@H]2[C@H]3C=C[C@H](C3)C2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H18N4O/c23-18(22-9-15-7-12-3-4-13(15)6-12)16-10-20-17(21-11-16)14-2-1-5-19-8-14/h1-5,8,10-13,15H,6-7,9H2,(H,22,23)/t12-,13+,15+/m1/s1
• InChIKey: MJPXUPNVRPYFGP-IPYPFGDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6101601
• LogD (pH = 7.4): 1.6183746
• Log P: 1.6184814
• Molar Refractivity: 99.5072 cm^3
• Polarizability: 33.790836 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.09
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4