5-methyl-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 613427
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(N2CCC(Cn3nccc3)CC2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C14H20N6/c1-11-9-16-14(18-13(11)15)19-7-3-12(4-8-19)10-20-6-2-5-17-20/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H2,15,16,18)
• InChIKey: KDXBDXARIVYXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 5-methyl-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 5-methyl-2-[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64298296
• LogD (pH = 7.4): 1.6896887
• Log P: 1.8138616
• Molar Refractivity: 92.3944 cm^3
• Polarizability: 29.22731 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -2.7
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3