N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase ID: 568115
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: N1(C(=O)c2occc2)CC(Nc2nc(c3ncccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N5O2/c25-18(17-7-4-12-26-17)24-11-3-5-14(13-24)22-19-21-10-8-16(23-19)15-6-1-2-9-20-15/h1-2,4,6-10,12,14H,3,5,11,13H2,(H,21,22,23)
• InChIKey: CROGJCXIPJXSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(pyridin-2-yl)pyrimidin-2-amine
• Synonyms: N-[1-(2-furoyl)-3-piperidinyl]-4-(2-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.462698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0258608
• LogD (pH = 7.4): 2.0280497
• Log P: 2.0280776
• Molar Refractivity: 97.6603 cm^3
• Polarizability: 37.514362 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.87