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

• ChemBase ID: 488379
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: C(=O)(N1CCC(Nc2ncncc2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)Nc1ccncn1
• InChI: InChI=1S/C14H21N5O/c20-14(18-7-1-2-8-18)19-9-4-12(5-10-19)17-13-3-6-15-11-16-13/h3,6,11-12H,1-2,4-5,7-10H2,(H,15,16,17)
• InChIKey: DRGCVNFXSRXPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.652157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33543715
• LogD (pH = 7.4): -0.113522336
• Log P: -0.10972436
• Molar Refractivity: 78.963 cm^3
• Polarizability: 28.99657 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: 1.23
• LOG S: -1.8
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2