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

• ChemBase ID: 668437
• Molecular Formular: C18H20ClFN6O
• Molecular Mass: 390.8424032
• Monoisotopic Mass: 390.13711519
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(c1ncc(cc1F)Cl)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncc(cc1F)Cl
• InChI: InChI=1S/C18H20ClFN6O/c1-21-18-23-14-4-7-26(16-13(20)8-11(19)9-22-16)10-12(14)15(24-18)17(27)25-5-2-3-6-25/h8-9H,2-7,10H2,1H3,(H,21,23,24)
• InChIKey: YGDUUZIXZJRKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-chloro-3-fluoropyridin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-(5-chloro-3-fluoropyridin-2-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-(5-chloro-3-fluoropyridin-2-yl)-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060709
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3163874
• LogD (pH = 7.4): 2.3166964
• Log P: 2.3167005
• Molar Refractivity: 103.8537 cm^3
• Polarizability: 37.22342 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -2.36
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3