2-methyl-N4-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-4,6-diamine

• ChemBase ID: 829698
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1c(cc(nc1C)N)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: Nc1cc(NCC2CCN(CC2)CCc2ccccc2)nc(n1)C
• InChI: InChI=1S/C19H27N5/c1-15-22-18(20)13-19(23-15)21-14-17-8-11-24(12-9-17)10-7-16-5-3-2-4-6-16/h2-6,13,17H,7-12,14H2,1H3,(H3,20,21,22,23)
• InChIKey: OYSYJZGTHYFEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N4-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-methyl-N4-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-4,6-diamine
• Synonyms: 2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7208412
• LogD (pH = 7.4): -0.073353104
• Log P: 3.045961
• Molar Refractivity: 102.5046 cm^3
• Polarizability: 37.632565 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -2.41
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6