5-methyl-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 782803
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c(N2CC(C(=O)c3cnccc3)CCC2)ncc(c1N)C
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C16H19N5O/c1-11-8-19-16(20-15(11)17)21-7-3-5-13(10-21)14(22)12-4-2-6-18-9-12/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H2,17,19,20)
• InChIKey: RWGBOHGQZBNZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-2-[3-(pyridine-3-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: [1-(4-amino-5-methyl-2-pyrimidinyl)-3-piperidinyl](3-pyridinyl)methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -2.98

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.7022915
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.72544926
• LogD (pH = 7.4): 1.7676169
• Log P: 1.881103
• Molar Refractivity: 87.0401 cm^3
• Polarizability: 31.65445 Å^3
• Polar Surface Area: 85.0 Å^2