2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 525065
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: c12n(ncc1CN1C(c3nc4c(n3C)cccc4)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N6/c1-14-11-15(2)27-20(23-14)16(12-22-27)13-26-10-6-9-19(26)21-24-17-7-4-5-8-18(17)25(21)3/h4-5,7-8,11-12,19H,6,9-10,13H2,1-3H3
• InChIKey: OYFNURDDJKYFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1-methyl-1,3-benzodiazole
• Synonyms: 5,7-dimethyl-3-{[2-(1-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3639461
• LogD (pH = 7.4): 2.7110755
• Log P: 2.8506284
• Molar Refractivity: 117.0906 cm^3
• Polarizability: 41.60522 Å^3
• Polar Surface Area: 51.25 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: 2.64
• LOG S: -4.18
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 3