2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 437253
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n12c(=O)c(c[nH]c1cc(n2)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20N6O2/c1-10-5-16-21-9-15(18(26)24(16)23-10)17(25)22-8-14-11(2)20-7-12-6-19-4-3-13(12)14/h5,7,9,19,21H,3-4,6,8H2,1-2H3,(H,22,25)
• InChIKey: KKHVDLASXJCUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.89647
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.5514586
• LogD (pH = 7.4): -2.0192587
• Log P: -0.52267855
• Molar Refractivity: 97.8164 cm^3
• Polarizability: 36.260323 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.59
• LOG S: -0.42
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 3