2-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 531038
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c2nc(c3occc3)ccn2)nc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccco1)N1CC2CC1CC2
• InChI: InChI=1S/C19H19N5O2/c1-12-15(18(25)23-11-13-4-5-14(23)9-13)10-21-24(12)19-20-7-6-16(22-19)17-3-2-8-26-17/h2-3,6-8,10,13-14H,4-5,9,11H2,1H3
• InChIKey: HSBFGKSMVCEBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-({1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2067802
• LogD (pH = 7.4): 2.206789
• Log P: 2.2067893
• Molar Refractivity: 96.7588 cm^3
• Polarizability: 36.983475 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.82
• LOG S: -4.23
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3