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

• ChemBase ID: 457463
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: N1(c2cc(ccc2)C)CC(CNc2nc(ccn2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(C1)CNc1nccc(n1)C
• InChI: InChI=1S/C17H22N4/c1-13-4-3-5-16(10-13)21-9-7-15(12-21)11-19-17-18-8-6-14(2)20-17/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,18,19,20)
• InChIKey: WVNJUXDFAPLALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5842297
• LogD (pH = 7.4): 2.8178647
• Log P: 2.8216064
• Molar Refractivity: 88.5626 cm^3
• Polarizability: 32.42707 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -3.87
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4