N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 417870
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: n1c(nccc1C(C)C)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNc1nccc(n1)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-12(2)14-4-6-16-15(18-14)17-10-13-5-7-19(11-13)8-9-20-3/h4,6,12-13H,5,7-11H2,1-3H3,(H,16,17,18)
• InChIKey: JRBPZRRGDXXZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• Synonyms: 4-isopropyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Log P: 1.6136113
• Molar Refractivity: 83.2678 cm^3
• Polarizability: 31.34537 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.8217535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5154735
• LogD (pH = 7.4): 0.15169315

供应商提供(Chembridge)

• Log P: 1.73
• LOG S: -2.02
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1