6-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 824758
• Molecular Formular: C17H23ClN6O2
• Molecular Mass: 378.85652
• Monoisotopic Mass: 378.15710169
• SMILES: n1c(N2CCN(Cc3c(c(c(cc3)OC)OC)Cl)CC2)cc(nc1N)N
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C17H23ClN6O2/c1-25-12-4-3-11(15(18)16(12)26-2)10-23-5-7-24(8-6-23)14-9-13(19)21-17(20)22-14/h3-4,9H,5-8,10H2,1-2H3,(H4,19,20,21,22)
• InChIKey: XZINEEGYBNBOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• Synonyms: 6-[4-(2-chloro-3,4-dimethoxybenzyl)piperazin-1-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.078802
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.12187263
• LogD (pH = 7.4): 2.079177
• Log P: 2.2279234
• Molar Refractivity: 105.5186 cm^3
• Polarizability: 38.521545 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -2.48
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5