5-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 738273
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)N)CC2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C15H19N7O/c1-9-11(8-19-15(17)20-9)13(23)22-6-3-10(4-7-22)12-2-5-18-14(16)21-12/h2,5,8,10H,3-4,6-7H2,1H3,(H2,16,18,21)(H2,17,19,20)
• InChIKey: ZQDWVBUCSGPVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-4-methylpyrimidin-2-amine
• Synonyms: 5-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]carbonyl}-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883015
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.34856
• LogD (pH = 7.4): -0.34368223
• Log P: -0.34361982
• Molar Refractivity: 88.5304 cm^3
• Polarizability: 31.749088 Å^3
• Polar Surface Area: 123.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -2.03
• Polar Surface Area: 123.91 Å^2
• Rotatable Bonds: 2