2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 860041
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N6O/c1-13-17(16-7-8-23-9-15(16)10-24-13)11-25-20(28)18-12-26-21(22)27-19(18)14-5-3-2-4-6-14/h2-6,10,12,23H,7-9,11H2,1H3,(H,25,28)(H2,22,26,27)
• InChIKey: CPMGUNFWNWWUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814978
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7867026
• LogD (pH = 7.4): -0.25322068
• Log P: 1.2433958
• Molar Refractivity: 109.7128 cm^3
• Polarizability: 42.009754 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.81
• LOG S: -1.32
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4