5-ethyl-N4-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 619052
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c(c(cnc1N)CC)NCC1CN(c2c(C)cccc2)CC1
• Canonical SMILES: CCc1cnc(nc1NCC1CCN(C1)c1ccccc1C)N
• InChI: InChI=1S/C18H25N5/c1-3-15-11-21-18(19)22-17(15)20-10-14-8-9-23(12-14)16-7-5-4-6-13(16)2/h4-7,11,14H,3,8-10,12H2,1-2H3,(H3,19,20,21,22)
• InChIKey: OQYJOKGCRYUNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.585733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9271836
• LogD (pH = 7.4): 3.2199924
• Log P: 3.4137578
• Molar Refractivity: 98.6272 cm^3
• Polarizability: 35.400154 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: 2
• H Donor: 2
• Log P: 3.92
• LOG S: -4.65
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5