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

• ChemBase ID: 678451
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H21N7O/c1-10-6-11(2)25-18(22-10)23-16(24-25)17(26)21-9-15-12(3)20-8-13-7-19-5-4-14(13)15/h6,8,19H,4-5,7,9H2,1-3H3,(H,21,26)
• InChIKey: WMNAITZEAODXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.156144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3910148
• LogD (pH = 7.4): -0.79087454
• Log P: 0.7076454
• Molar Refractivity: 110.5869 cm^3
• Polarizability: 36.453506 Å^3
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -1.65
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 3