2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(pyridin-2-yl)pyrimidine

• ChemBase ID: 738111
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(c3ncccc3)ccn2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C18H20N6/c1-13-11-14(2)24(22-13)15-7-10-23(12-15)18-20-9-6-17(21-18)16-5-3-4-8-19-16/h3-6,8-9,11,15H,7,10,12H2,1-2H3
• InChIKey: WANYFMQMBLHOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(pyridin-2-yl)pyrimidine
• Synonyms: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-4-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5419507
• LogD (pH = 7.4): 2.5464754
• Log P: 2.546533
• Molar Refractivity: 104.6324 cm^3
• Polarizability: 36.22682 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -4.28
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3