4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 509620
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-12-15(10-20-17(18)21-12)16(23)22-7-4-14(5-8-22)24-11-13-3-2-6-19-9-13/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H2,18,20,21)
• InChIKey: VQYYJISAOCOFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: 4-methyl-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.993759
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26521382
• LogD (pH = 7.4): -0.20390584
• Log P: -0.2030551
• Molar Refractivity: 91.7632 cm^3
• Polarizability: 34.00782 Å^3
• Polar Surface Area: 94.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -1.38
• Polar Surface Area: 94.23 Å^2
• Rotatable Bonds: 4