N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-(propan-2-yl)piperidin-4-amine

• ChemBase ID: 360214
• Molecular Formular: C22H39N5
• Molecular Mass: 373.57856
• Monoisotopic Mass: 373.32054627
• SMILES: c1(nc(c(cn1)C(NC1CCN(CC1)C(C)C)C)C)N1CCCCCCC1
• Canonical SMILES: CC(N1CCC(CC1)NC(c1cnc(nc1C)N1CCCCCCC1)C)C
• InChI: InChI=1S/C22H39N5/c1-17(2)26-14-10-20(11-15-26)24-18(3)21-16-23-22(25-19(21)4)27-12-8-6-5-7-9-13-27/h16-18,20,24H,5-15H2,1-4H3
• InChIKey: IZAOJCFQZIXUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-(propan-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1-isopropylpiperidin-4-amine
• Synonyms: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-1-isopropyl-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6382614
• LogD (pH = 7.4): 0.80058813
• Log P: 3.4825518
• Molar Refractivity: 115.3177 cm^3
• Polarizability: 44.35777 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -3.83
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4