2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 822398
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC(n3cncc3)CC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCC(C1)n1ccnc1)C)C
• InChI: InChI=1S/C17H21N7/c1-12-16(13(2)22(3)21-12)15-4-6-19-17(20-15)23-8-5-14(10-23)24-9-7-18-11-24/h4,6-7,9,11,14H,5,8,10H2,1-3H3
• InChIKey: ZYSHGJFOWXVJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)pyrrolidin-1-yl]-4-(trimethylpyrazol-4-yl)pyrimidine
• Synonyms: 2-[3-(1H-imidazol-1-yl)-1-pyrrolidinyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9527632
• LogD (pH = 7.4): 1.419935
• Log P: 1.4835614
• Molar Refractivity: 105.0128 cm^3
• Polarizability: 35.691242 Å^3
• Polar Surface Area: 64.66 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: 0.24
• LOG S: -3.08
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 3