N-butyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase ID: 474194
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCCC)cc1
• Canonical SMILES: CCCCNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-2-3-8-20-17-7-6-16(15-23-17)18(26)24-11-5-12-25(14-13-24)19-21-9-4-10-22-19/h4,6-7,9-10,15H,2-3,5,8,11-14H2,1H3,(H,20,23)
• InChIKey: ZFTFFCDLWAUPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8674995
• LogD (pH = 7.4): 1.9962482
• Log P: 1.9981756
• Molar Refractivity: 105.1781 cm^3
• Polarizability: 38.198486 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -4.96
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4