1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase ID: 697339
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nccc1N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccc(n1)N)NC1CC1
• InChI: InChI=1S/C18H28N6O/c19-16-5-8-20-18(22-16)23-10-6-15(7-11-23)24-9-1-2-13(12-24)17(25)21-14-3-4-14/h5,8,13-15H,1-4,6-7,9-12H2,(H,21,25)(H2,19,20,22)
• InChIKey: VQNDXBBTWFNCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• Synonyms: 1'-(4-aminopyrimidin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4734955
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.765995
• LogD (pH = 7.4): -1.3616534
• Log P: 0.7402191
• Molar Refractivity: 99.7199 cm^3
• Polarizability: 37.155025 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.9
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4