N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-4,6-diamine

• ChemBase ID: 679421
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: c1(cc(ncn1)N)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: Nc1ncnc(c1)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5/c1-22(18-11-17(19)20-14-21-18)12-16-7-9-23(10-8-16)13-15-5-3-2-4-6-15/h2-6,11,14,16H,7-10,12-13H2,1H3,(H2,19,20,21)
• InChIKey: IYVVGZDJOBJHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-4,6-diamine
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-4,6-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0533047
• LogD (pH = 7.4): 0.7453801
• Log P: 2.7296484
• Molar Refractivity: 97.36 cm^3
• Polarizability: 35.941246 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.89
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5