N4-cyclopropyl-N6-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine

• ChemBase ID: 575455
• Molecular Formular: C13H16N6
• Molecular Mass: 256.30634
• Monoisotopic Mass: 256.14364454
• SMILES: n1c(nc(cc1NC1CC1)NCc1ncccc1)N
• Canonical SMILES: Nc1nc(NCc2ccccn2)cc(n1)NC1CC1
• InChI: InChI=1S/C13H16N6/c14-13-18-11(7-12(19-13)17-9-4-5-9)16-8-10-3-1-2-6-15-10/h1-3,6-7,9H,4-5,8H2,(H4,14,16,17,18,19)
• InChIKey: HOQDOJBEGAIKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopropyl-N6-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
• IUPAC Traditional name: N4-cyclopropyl-N6-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
• Synonyms: N~4~-cyclopropyl-N~6~-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.0461
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.35662192
• LogD (pH = 7.4): 0.9222941
• Log P: 1.087904
• Molar Refractivity: 77.528 cm^3
• Polarizability: 27.284018 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.6
• LOG S: -1.14
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5