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

• ChemBase ID: 379903
• Molecular Formular: C17H20F3N5
• Molecular Mass: 351.3694096
• Monoisotopic Mass: 351.16708033
• SMILES: c1(c2c(cnc1C)CNCC2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1ncc2c(c1CNc1nccc(n1)CCC(F)(F)F)CCNC2
• InChI: InChI=1S/C17H20F3N5/c1-11-15(14-4-6-21-8-12(14)9-23-11)10-24-16-22-7-3-13(25-16)2-5-17(18,19)20/h3,7,9,21H,2,4-6,8,10H2,1H3,(H,22,24,25)
• InChIKey: NQWPUMHAOFDORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1387237
• LogD (pH = 7.4): 0.40755814
• Log P: 1.9043441
• Molar Refractivity: 91.0696 cm^3
• Polarizability: 32.90299 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -0.46
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5