N4,N4-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine

• ChemBase ID: 846829
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1c(cc(nc1N)c1cc(C(N2CCCC2)C)ccc1)N(C)C
• Canonical SMILES: Nc1nc(cc(n1)c1cccc(c1)C(N1CCCC1)C)N(C)C
• InChI: InChI=1S/C18H25N5/c1-13(23-9-4-5-10-23)14-7-6-8-15(11-14)16-12-17(22(2)3)21-18(19)20-16/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,19,20,21)
• InChIKey: VLZCASFANNVUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~-dimethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.749561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1666365
• LogD (pH = 7.4): 1.126823
• Log P: 3.3989418
• Molar Refractivity: 97.3775 cm^3
• Polarizability: 37.331314 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -2.96
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4