1-(azepan-1-yl)-3-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)propan-2-ol

• ChemBase ID: 607477
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c12c(c(nc(n1)C)NCC(CN1CCCCCC1)O)c(no2)C
• Canonical SMILES: OC(CN1CCCCCC1)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H25N5O2/c1-11-14-15(18-12(2)19-16(14)23-20-11)17-9-13(22)10-21-7-5-3-4-6-8-21/h13,22H,3-10H2,1-2H3,(H,17,18,19)
• InChIKey: DHCXDOZBLHAQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)propan-2-ol
• Synonyms: 1-azepan-1-yl-3-[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50323
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9952053
• LogD (pH = 7.4): -0.5069294
• Log P: 1.4360281
• Molar Refractivity: 90.8924 cm^3
• Polarizability: 34.05638 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.19
• LOG S: -2.15
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 5