2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)acetamide

• ChemBase ID: 459655
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCC(=O)N)cc1
• Canonical SMILES: NC(=O)CNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N7O2/c18-14(25)12-22-15-4-3-13(11-21-15)16(26)23-7-2-8-24(10-9-23)17-19-5-1-6-20-17/h1,3-6,11H,2,7-10,12H2,(H2,18,25)(H,21,22)
• InChIKey: DMSRCFHMCAYFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)acetamide
• IUPAC Traditional name: 2-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)acetamide
• Synonyms: N~2~-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020288
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7640831
• LogD (pH = 7.4): -0.65625274
• Log P: -0.65468264
• Molar Refractivity: 99.2113 cm^3
• Polarizability: 35.779816 Å^3
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -3.13
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 5