N-[1-(dimethylamino)butan-2-yl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 573927
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 389.27907539
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC(CN(C)C)CC)cc1
• Canonical SMILES: CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)CN(C)C
• InChI: InChI=1S/C21H35N5O2/c1-4-18(16-24(2)3)23-20-6-5-17(15-22-20)21(27)26-9-7-19(8-10-26)25-11-13-28-14-12-25/h5-6,15,18-19H,4,7-14,16H2,1-3H3,(H,22,23)
• InChIKey: LCMJSEYHHPKZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethylamino)butan-2-yl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[1-(dimethylamino)butan-2-yl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N~1~,N~1~-dimethyl-N~2~-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}butane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.170399
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.2115707
• LogD (pH = 7.4): -1.0041384
• Log P: 0.8868491
• Molar Refractivity: 114.7677 cm^3
• Polarizability: 43.314526 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.65
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 7