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

• ChemBase ID: 554232
• Molecular Formular: C22H23N5OS
• Molecular Mass: 405.51592
• Monoisotopic Mass: 405.16233138
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)N1CC2CC1CC2
• InChI: InChI=1S/C22H23N5OS/c1-13-10-23-22(25-19(13)18-3-2-8-29-18)27-20(15-5-6-15)17(11-24-27)21(28)26-12-14-4-7-16(26)9-14/h2-3,8,10-11,14-16H,4-7,9,12H2,1H3
• InChIKey: LTKCCTAREBCCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8608744
• LogD (pH = 7.4): 3.8608813
• Log P: 3.8608813
• Molar Refractivity: 113.4924 cm^3
• Polarizability: 43.483334 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.2
• LOG S: -6.02
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4