4-(2,6-dimethylpyridin-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 628858
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: c1(c2c(cnc1C)CNCC2)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H24N6/c1-13-4-5-17(15(3)26-13)20-7-9-23-21(27-20)25-12-19-14(2)24-11-16-10-22-8-6-18(16)19/h4-5,7,9,11,22H,6,8,10,12H2,1-3H3,(H,23,25,27)
• InChIKey: ISSDARGBZZEROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylpyridin-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,6-dimethylpyridin-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine
• Synonyms: 4-(2,6-dimethylpyridin-3-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483946
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0030992
• LogD (pH = 7.4): 0.007828908
• Log P: 1.5158514
• Molar Refractivity: 108.2572 cm^3
• Polarizability: 41.824017 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -0.83
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4