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

• ChemBase ID: 631555
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: C(=O)(N1CCC(Nc2cc(ncn2)C(C)C)CC1)N1CCCC1
• Canonical SMILES: CC(c1ncnc(c1)NC1CCN(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)15-11-16(19-12-18-15)20-14-5-9-22(10-6-14)17(23)21-7-3-4-8-21/h11-14H,3-10H2,1-2H3,(H,18,19,20)
• InChIKey: WFZWVTNWLSCHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]pyrimidin-4-amine
• Synonyms: 6-isopropyl-N-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.851672
• LogD (pH = 7.4): 1.2563972
• Log P: 1.265168
• Molar Refractivity: 92.7559 cm^3
• Polarizability: 34.430225 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.71
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3