N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 648903
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2cnc3n(c2C)ncc3)cc(n1)C
• InChI: InChI=1S/C19H25N7O/c1-4-5-6-16-24-13(2)11-17(25-16)20-9-10-21-19(27)15-12-22-18-7-8-23-26(18)14(15)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,21,27)(H,20,24,25)
• InChIKey: DVJHRXGIRZXSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.698418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7832315
• LogD (pH = 7.4): 2.0435317
• Log P: 2.1639357
• Molar Refractivity: 117.2038 cm^3
• Polarizability: 38.68325 Å^3
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -4.01
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 8