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

• ChemBase ID: 391381
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c(c(cnc1N)C)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Nc1ncc(c(n1)NCC1CCN(C1)Cc1ccccc1C)C
• InChI: InChI=1S/C18H25N5/c1-13-5-3-4-6-16(13)12-23-8-7-15(11-23)10-20-17-14(2)9-21-18(19)22-17/h3-6,9,15H,7-8,10-12H2,1-2H3,(H3,19,20,21,22)
• InChIKey: BERVRFLWSBFJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.647932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7855073
• LogD (pH = 7.4): 0.6360516
• Log P: 2.802542
• Molar Refractivity: 98.1403 cm^3
• Polarizability: 35.78919 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: 3.27
• LOG S: -2.86
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5