N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 561619
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n12c(nc(cc1NCCCc1nc3c([nH]1)ccc(c3C)C)C)ccn2
• Canonical SMILES: Cc1cc(NCCCc2[nH]c3c(n2)c(C)c(cc3)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H22N6/c1-12-6-7-15-19(14(12)3)24-16(23-15)5-4-9-20-18-11-13(2)22-17-8-10-21-25(17)18/h6-8,10-11,20H,4-5,9H2,1-3H3,(H,23,24)
• InChIKey: JSQLFNQDFLYENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8569291
• LogD (pH = 7.4): 2.870966
• Log P: 2.9828265
• Molar Refractivity: 110.1991 cm^3
• Polarizability: 38.176838 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.71
• LOG S: -5.92
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5