N-{3-[(pyridin-3-yl)amino]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 585983
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(C(=O)NCCCNc2cnccc2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCNc1cccnc1
• InChI: InChI=1S/C18H18N6O/c25-18(22-8-2-7-21-16-3-1-6-20-13-16)15-11-23-17(24-12-15)14-4-9-19-10-5-14/h1,3-6,9-13,21H,2,7-8H2,(H,22,25)
• InChIKey: LGTYHJXKJFXXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(pyridin-3-yl)amino]propyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-3-ylamino)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: 2-(4-pyridinyl)-N-[3-(3-pyridinylamino)propyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143303
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.053786226
• LogD (pH = 7.4): 0.36172286
• Log P: 0.36818328
• Molar Refractivity: 106.9429 cm^3
• Polarizability: 36.11681 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -2.47
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 7