N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 499058
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(CC(CN(c2ncncc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(c1ccncn1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C16H20N4/c1-19(16-7-9-17-13-18-16)11-14-8-10-20(12-14)15-5-3-2-4-6-15/h2-7,9,13-14H,8,10-12H2,1H3
• InChIKey: QDHIIWQSIPTTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
• Synonyms: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3744133
• LogD (pH = 7.4): 2.722182
• Log P: 2.727752
• Molar Refractivity: 83.5322 cm^3
• Polarizability: 30.735878 Å^3
• Polar Surface Area: 32.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 2.32
• LOG S: -3.5
• Polar Surface Area: 32.26 Å^2