(3S,4S)-1-[2-(2-aminoethyl)quinazolin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 706274
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(N2C[C@@H]([C@H](C2)O)OC(C)C)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)23-15-10-21(9-14(15)22)17-12-5-3-4-6-13(12)19-16(20-17)7-8-18/h3-6,11,14-15,22H,7-10,18H2,1-2H3/t14-,15-/m0/s1
• InChIKey: NKXHEQVYTYSBFC-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(2-aminoethyl)quinazolin-4-yl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[2-(2-aminoethyl)quinazolin-4-yl]-4-isopropoxypyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[2-(2-aminoethyl)quinazolin-4-yl]-4-isopropoxypyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773346
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1956856
• LogD (pH = 7.4): -0.049078174
• Log P: 1.9499352
• Molar Refractivity: 90.1007 cm^3
• Polarizability: 35.78902 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -1.66
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5