N-[3-(1,3-benzoxazol-2-yl)propyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 600831
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1c(c(C(=O)NCCCc2nc3c(o2)cccc3)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H18N4O3/c23-17(12-10-20-16(11-7-8-11)22-18(12)24)19-9-3-6-15-21-13-4-1-2-5-14(13)25-15/h1-2,4-5,10-11H,3,6-9H2,(H,19,23)(H,20,22,24)
• InChIKey: MWXIMFRRJWEKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.899079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1199574
• LogD (pH = 7.4): 3.1198285
• Log P: 3.119962
• Molar Refractivity: 91.0745 cm^3
• Polarizability: 35.33014 Å^3
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.31
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 6