2-methoxy-1-{4-[4-(pyridin-2-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 611617
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-24-13-16(23)21-9-4-10-22(12-11-21)17-19-8-6-15(20-17)14-5-2-3-7-18-14/h2-3,5-8H,4,9-13H2,1H3
• InChIKey: SHLFLSONSOMKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[4-(pyridin-2-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[4-(pyridin-2-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-(methoxyacetyl)-4-[4-(2-pyridinyl)-2-pyrimidinyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824694
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.99584377
• LogD (pH = 7.4): 0.997648
• Log P: 0.997671
• Molar Refractivity: 90.9723 cm^3
• Polarizability: 35.640347 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.16
• LOG S: -2.29
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4