N-(2-methoxyethyl)-1-{1-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 634260
• Molecular Formular: C20H34N6O2
• Molecular Mass: 390.52296
• Monoisotopic Mass: 390.27432436
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)cc(nc1NC)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)NC
• InChI: InChI=1S/C20H34N6O2/c1-15-13-18(24-20(21-2)23-15)25-10-6-17(7-11-25)26-9-4-5-16(14-26)19(27)22-8-12-28-3/h13,16-17H,4-12,14H2,1-3H3,(H,22,27)(H,21,23,24)
• InChIKey: YPTRMQLVYWKGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.24
• LOG S: -3.56
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 113.6371 cm^3
• Polarizability: 42.185352 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.592993
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.5088067
• LogD (pH = 7.4): -2.0400925
• Log P: 0.6607533