4-(propan-2-yl)-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine

• ChemBase ID: 361997
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCCOC(C1)Cn1cccn1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)14-9-15(21-17(18)20-14)16(24)22-6-4-8-25-13(10-22)11-23-7-3-5-19-23/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H2,18,20,21)
• InChIKey: NOJMVUXVLPEBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyrimidin-2-amine
• Synonyms: 4-isopropyl-6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.1
• Polar Surface Area: 99.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.130962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0885503
• LogD (pH = 7.4): 1.0891304
• Log P: 1.0891379
• Molar Refractivity: 106.2639 cm^3
• Polarizability: 35.424816 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 4