2-[5-cyclopropyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine

• ChemBase ID: 430118
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H23N5OS/c1-13-11-16(14(2)28-13)18-7-8-22-21(24-18)26-19(15-5-6-15)17(12-23-26)20(27)25-9-3-4-10-25/h7-8,11-12,15H,3-6,9-10H2,1-2H3
• InChIKey: GPALLALZQHNVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-cyclopropyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• IUPAC Traditional name: 2-[5-cyclopropyl-4-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• Synonyms: 2-[5-cyclopropyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethyl-3-thienyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.246693
• LogD (pH = 7.4): 4.2467
• Log P: 4.2467
• Molar Refractivity: 111.7685 cm^3
• Polarizability: 42.27967 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: 3.18
• LOG S: -5.87
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4