N-methyl-4-(pyrrolidine-1-carbonyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 707277
• Molecular Formular: C17H24F3N5O
• Molecular Mass: 371.4005696
• Monoisotopic Mass: 371.19329507
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC(C(F)(F)F)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC(C(F)(F)F)C
• InChI: InChI=1S/C17H24F3N5O/c1-11(17(18,19)20)9-24-8-5-13-12(10-24)14(23-16(21-2)22-13)15(26)25-6-3-4-7-25/h11H,3-10H2,1-2H3,(H,21,22,23)
• InChIKey: NZPLHIPPZXPCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(pyrrolidine-1-carbonyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-4-(pyrrolidine-1-carbonyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: N-methyl-4-(1-pyrrolidinylcarbonyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.563945
• LogD (pH = 7.4): 1.6580992
• Log P: 1.7266746
• Molar Refractivity: 94.7025 cm^3
• Polarizability: 33.949055 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.43
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5