N-(1,4-oxazepan-6-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 770482
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c12c(ncnc1NCC1CNCCOC1)[nH]cc2
• Canonical SMILES: C1CNCC(CO1)CNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H17N5O/c1-2-14-11-10(1)12(17-8-16-11)15-6-9-5-13-3-4-18-7-9/h1-2,8-9,13H,3-7H2,(H2,14,15,16,17)
• InChIKey: YVYBPVHLDAFCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605004
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.6991663
• LogD (pH = 7.4): -2.290402
• Log P: 0.05407714
• Molar Refractivity: 70.625 cm^3
• Polarizability: 26.760242 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -0.19
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 3