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

• ChemBase ID: 328922
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCC(CC2)N)cc1
• Canonical SMILES: NC1CCN(CC1)c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N7O/c21-17-5-11-25(12-6-17)18-4-3-16(15-24-18)19(28)26-9-2-10-27(14-13-26)20-22-7-1-8-23-20/h1,3-4,7-8,15,17H,2,5-6,9-14,21H2
• InChIKey: REXOGVTZGSQJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}piperidin-4-amine
• IUPAC Traditional name: 1-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}piperidin-4-amine
• Synonyms: 1-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5880709
• LogD (pH = 7.4): -1.9657772
• Log P: 0.5207202
• Molar Refractivity: 110.9211 cm^3
• Polarizability: 40.84108 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.57
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3