1-{4-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 693704
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1c(nc(c(c1NCc1c(N2CCN(C(=O)C)CC2)nccc1)C)C)N(C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H29N7O/c1-14-15(2)23-20(25(4)5)24-18(14)22-13-17-7-6-8-21-19(17)27-11-9-26(10-12-27)16(3)28/h6-8H,9-13H2,1-5H3,(H,22,23,24)
• InChIKey: OMLULBDOWUBCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: N~4~-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-N~2~,N~2~,5,6-tetramethyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.295807
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.54121137
• LogD (pH = 7.4): 1.4324107
• Log P: 1.8319086
• Molar Refractivity: 114.756 cm^3
• Polarizability: 41.236767 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -4.38
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4