1-(oxolane-2-carbonyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase ID: 574673
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-18(17-5-2-13-26-17)23-9-3-10-24(12-11-23)19-21-8-6-16(22-19)15-4-1-7-20-14-15/h1,4,6-8,14,17H,2-3,5,9-13H2
• InChIKey: YAUHXIALYMPPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]-1,4-diazepane
• Synonyms: 1-[4-(3-pyridinyl)-2-pyrimidinyl]-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.940926
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.20461
• LogD (pH = 7.4): 1.2292511
• Log P: 1.2295744
• Molar Refractivity: 98.6306 cm^3
• Polarizability: 38.58985 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -3.16