6-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 480937
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1c(N2CCN(Cc3cc(c(cc3C)OC)C)CC2)cc(nc1N)N
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H26N6O/c1-12-9-15(25-3)13(2)8-14(12)11-23-4-6-24(7-5-23)17-10-16(19)21-18(20)22-17/h8-10H,4-7,11H2,1-3H3,(H4,19,20,21,22)
• InChIKey: KWMICKQVSXFRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• Synonyms: 6-[4-(4-methoxy-2,5-dimethylbenzyl)piperazin-1-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.078802
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.5976928
• LogD (pH = 7.4): 2.250005
• Log P: 2.8083928
• Molar Refractivity: 104.333 cm^3
• Polarizability: 37.59355 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.78
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4