5-{2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine

• ChemBase ID: 665201
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(nc(c(cn1)c1cnc(N)cc1)c1ccc(cc1)C)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ncc(c(n1)c1ccc(cc1)C)c1ccc(nc1)N)C
• InChI: InChI=1S/C22H26N6/c1-15-4-6-16(7-5-15)21-19(17-8-9-20(23)24-12-17)13-25-22(26-21)28-11-10-18(14-28)27(2)3/h4-9,12-13,18H,10-11,14H2,1-3H3,(H2,23,24)
• InChIKey: ACVSTFCVEJUECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine
• IUPAC Traditional name: 5-{2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl}pyridin-2-amine
• Synonyms: 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-(4-methylphenyl)pyrimidin-5-yl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32263383
• LogD (pH = 7.4): 1.9441859
• Log P: 3.5449934
• Molar Refractivity: 115.4812 cm^3
• Polarizability: 45.522327 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -3.48
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4