1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 855536
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cc(ncn1)N
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C18H30N6O2/c1-26-10-6-20-18(25)14-3-2-7-24(12-14)15-4-8-23(9-5-15)17-11-16(19)21-13-22-17/h11,13-15H,2-10,12H2,1H3,(H,20,25)(H2,19,21,22)
• InChIKey: VPLUHCRJINUSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(6-aminopyrimidin-4-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5649185
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.680733
• LogD (pH = 7.4): -2.1583033
• Log P: 0.1433506
• Molar Refractivity: 103.9197 cm^3
• Polarizability: 38.58427 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -3.25
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6