N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 563085
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O3/c24-6-5-13-8-20-18-16(10-22-23(18)11-13)19(25)21-9-14-7-15-3-1-2-4-17(15)26-12-14/h1-4,8,10-11,14,24H,5-7,9,12H2,(H,21,25)
• InChIKey: VROZNXNJQNLEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0370568
• LogD (pH = 7.4): 1.0370586
• Log P: 1.0370601
• Molar Refractivity: 107.7916 cm^3
• Polarizability: 36.38551 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -3.12
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5