N-cyclopropyl-1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 642970
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H32N6O/c1-2-21-18-7-10-22-20(24-18)25-12-8-17(9-13-25)26-11-3-4-15(14-26)19(27)23-16-5-6-16/h7,10,15-17H,2-6,8-9,11-14H2,1H3,(H,23,27)(H,21,22,24)
• InChIKey: AYGULAPQJMBJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[4-(ethylamino)pyrimidin-2-yl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.472994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0550616
• LogD (pH = 7.4): -0.6759945
• Log P: 1.3987311
• Molar Refractivity: 109.9619 cm^3
• Polarizability: 40.832005 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -4.23
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6