6-methyl-N4-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase ID: 441407
• Molecular Formular: C14H19N7
• Molecular Mass: 285.34756
• Monoisotopic Mass: 285.17019364
• SMILES: n1c(nc(cc1NC1CN(c2ncccn2)CCC1)C)N
• Canonical SMILES: Cc1cc(NC2CCCN(C2)c2ncccn2)nc(n1)N
• InChI: InChI=1S/C14H19N7/c1-10-8-12(20-13(15)18-10)19-11-4-2-7-21(9-11)14-16-5-3-6-17-14/h3,5-6,8,11H,2,4,7,9H2,1H3,(H3,15,18,19,20)
• InChIKey: HWFHUHKLNKEFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~4~-[1-(2-pyrimidinyl)-3-piperidinyl]-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.041239
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.630486
• LogD (pH = 7.4): 0.45977753
• Log P: 1.2288063
• Molar Refractivity: 84.8066 cm^3
• Polarizability: 30.015835 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.22
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 3