N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 820952
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: C(N1CCCC1)(c1occc1)CNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C15H20N4O/c1-12-6-7-16-15(18-12)17-11-13(14-5-4-10-20-14)19-8-2-3-9-19/h4-7,10,13H,2-3,8-9,11H2,1H3,(H,16,17,18)
• InChIKey: KMKZLZWICMRECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-4-methylpyrimidin-2-amine
• Synonyms: N-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]-4-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0827373
• LogD (pH = 7.4): 0.6925832
• Log P: 1.6015986
• Molar Refractivity: 79.6874 cm^3
• Polarizability: 29.744436 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -2.37
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5