2-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 707752
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H26N6O2/c18-15(24)13-21-7-1-4-14(12-21)16(25)22-8-3-9-23(11-10-22)17-19-5-2-6-20-17/h2,5-6,14H,1,3-4,7-13H2,(H2,18,24)
• InChIKey: PBYCOFOVWNUSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.111774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7243476
• LogD (pH = 7.4): -1.078679
• Log P: -0.715887
• Molar Refractivity: 95.7627 cm^3
• Polarizability: 36.13974 Å^3
• Polar Surface Area: 95.66 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: 0.25
• LOG S: -3.25
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4