4-methyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase ID: 845160
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: C(=O)(N1CCC(Nc2nc(ccn2)C)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)Nc1nccc(n1)C
• InChI: InChI=1S/C15H23N5O/c1-12-4-7-16-14(17-12)18-13-5-10-20(11-6-13)15(21)19-8-2-3-9-19/h4,7,13H,2-3,5-6,8-11H2,1H3,(H,16,17,18)
• InChIKey: VYABQSIIZMFKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• Synonyms: 4-methyl-N-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08008457
• LogD (pH = 7.4): 0.10563802
• Log P: 0.1059743
• Molar Refractivity: 83.187 cm^3
• Polarizability: 30.760656 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -2.66
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2