N2-[(1-benzylpiperidin-4-yl)methyl]-N2-methylpyrimidine-2,4-diamine

• ChemBase ID: 719900
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c(N(CC2CCN(Cc3ccccc3)CC2)C)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5/c1-22(18-20-10-7-17(19)21-18)13-16-8-11-23(12-9-16)14-15-5-3-2-4-6-15/h2-7,10,16H,8-9,11-14H2,1H3,(H2,19,20,21)
• InChIKey: JSAMBZUYCSISIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(1-benzylpiperidin-4-yl)methyl]-N2-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(1-benzylpiperidin-4-yl)methyl]-N2-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(1-benzyl-4-piperidinyl)methyl]-N~2~-methyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.636454
• LogD (pH = 7.4): 0.91928273
• Log P: 2.813977
• Molar Refractivity: 96.9925 cm^3
• Polarizability: 35.945583 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: 3.45
• LOG S: -3.41
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5