N-(oxolan-3-yl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase ID: 579406
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCOC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O2/c26-18(15-3-4-17(22-13-15)23-16-5-12-27-14-16)24-8-2-9-25(11-10-24)19-20-6-1-7-21-19/h1,3-4,6-7,13,16H,2,5,8-12,14H2,(H,22,23)
• InChIKey: UNGXZVMOUZWGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-(oxolan-3-yl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• Synonyms: 5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-N-(tetrahydrofuran-3-yl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.266428
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4586727
• LogD (pH = 7.4): 0.5738103
• Log P: 0.575503
• Molar Refractivity: 104.9146 cm^3
• Polarizability: 38.18887 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.36
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 4