N-benzyl-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 779865
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(Cc2cnc(nc2)NCc2ccccc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-23-14-17-8-5-9-22(17)13-16-11-20-18(21-12-16)19-10-15-6-3-2-4-7-15/h2-4,6-7,11-12,17H,5,8-10,13-14H2,1H3,(H,19,20,21)/t17-/m0/s1
• InChIKey: QGAIPAPKXJFRNP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28840965
• LogD (pH = 7.4): 1.4843131
• Log P: 2.2857585
• Molar Refractivity: 94.2721 cm^3
• Polarizability: 35.492016 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -1.85
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7