4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase ID: 518163
• Molecular Formular: C19H23N3
• Molecular Mass: 293.40602
• Monoisotopic Mass: 293.18919775
• SMILES: C1(c2cc(ncn2)c2ccc(C(N3CCCC3)C)cc2)CC1
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc(c1)C1CC1)N1CCCC1
• InChI: InChI=1S/C19H23N3/c1-14(22-10-2-3-11-22)15-4-6-16(7-5-15)18-12-19(17-8-9-17)21-13-20-18/h4-7,12-14,17H,2-3,8-11H2,1H3
• InChIKey: BLHJWWATXLUNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC Traditional name: 4-cyclopropyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• Synonyms: 4-cyclopropyl-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31874275
• LogD (pH = 7.4): 1.3798629
• Log P: 3.7577467
• Molar Refractivity: 89.9797 cm^3
• Polarizability: 36.131832 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -2.85
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4