N4-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 345657
• Molecular Formular: C17H23N5
• Molecular Mass: 297.39802
• Monoisotopic Mass: 297.19534576
• SMILES: n1c(c(cnc1N)CC)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1cnc(nc1NC1CCN(C1)Cc1ccccc1)N
• InChI: InChI=1S/C17H23N5/c1-2-14-10-19-17(18)21-16(14)20-15-8-9-22(12-15)11-13-6-4-3-5-7-13/h3-7,10,15H,2,8-9,11-12H2,1H3,(H3,18,19,20,21)
• InChIKey: CAKHKJDHQHRPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-(1-benzylpyrrolidin-3-yl)-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.580082
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2782408
• LogD (pH = 7.4): 1.3027066
• Log P: 2.6161408
• Molar Refractivity: 92.7165 cm^3
• Polarizability: 34.02261 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -2.29
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5