1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 631100
• Molecular Formular: C12H20N6O2
• Molecular Mass: 280.3262
• Monoisotopic Mass: 280.16477391
• SMILES: n1c(N2CCC(C(=O)N)CC2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C12H20N6O2/c13-11(20)8-1-4-18(5-2-8)10-7-9(15-3-6-19)16-12(14)17-10/h7-8,19H,1-6H2,(H2,13,20)(H3,14,15,16,17)
• InChIKey: MTQHFACOCHDVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxamide
• Synonyms: 1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319483
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.1465197
• LogD (pH = 7.4): -0.89959186
• Log P: -0.7546014
• Molar Refractivity: 79.1145 cm^3
• Polarizability: 27.862722 Å^3
• Polar Surface Area: 130.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.61
• LOG S: -2.03
• Polar Surface Area: 130.39 Å^2
• Rotatable Bonds: 5