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

• ChemBase ID: 635794
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(nc(ccn1)NC)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C16H19N5O/c1-17-14-7-9-19-16(20-14)21-10-4-5-12(11-21)15(22)13-6-2-3-8-18-13/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,17,19,20)
• InChIKey: DABVSRCTAXPXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: {1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}(pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8348428
• LogD (pH = 7.4): 1.9021633
• Log P: 2.055236
• Molar Refractivity: 87.1203 cm^3
• Polarizability: 31.734808 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -3.64
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4