(3S)-1-{7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 508767
• Molecular Formular: C17H22FN7O
• Molecular Mass: 359.4012832
• Monoisotopic Mass: 359.18698658
• SMILES: n1c(N2CCc3c(N4C[C@H](CC4)O)ncnc3CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCc2c(CC1)ncnc2N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H22FN7O/c1-19-15-13(18)8-20-17(23-15)24-6-3-12-14(4-7-24)21-10-22-16(12)25-5-2-11(26)9-25/h8,10-11,26H,2-7,9H2,1H3,(H,19,20,23)/t11-/m0/s1
• InChIKey: FGJUBPPCDRSAOM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-{7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• Synonyms: (3S)-1-{7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8293
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.79258335
• LogD (pH = 7.4): 1.1604764
• Log P: 1.16644
• Molar Refractivity: 100.1853 cm^3
• Polarizability: 35.102707 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -3.04
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 3