2-[5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 457567
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C20H21N5O2S/c1-27-12-17-15(19(26)24-11-13-4-5-14(24)9-13)10-22-25(17)20-21-7-6-16(23-20)18-3-2-8-28-18/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3
• InChIKey: FDPVCTWHXPEANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-[5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-({5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5199056
• LogD (pH = 7.4): 2.5199072
• Log P: 2.5199072
• Molar Refractivity: 107.5527 cm^3
• Polarizability: 41.387245 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.84
• LOG S: -4.18
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4