6-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 602569
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1c(nc(cc1NCc1c(N(CCc2ncccc2)C)nccc1)C)C(C)C
• Canonical SMILES: Cc1cc(NCc2cccnc2N(CCc2ccccn2)C)nc(n1)C(C)C
• InChI: InChI=1S/C22H28N6/c1-16(2)21-26-17(3)14-20(27-21)25-15-18-8-7-12-24-22(18)28(4)13-10-19-9-5-6-11-23-19/h5-9,11-12,14,16H,10,13,15H2,1-4H3,(H,25,26,27)
• InChIKey: LRXJLKGBBCFOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: 2-isopropyl-6-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidin-4-amine
• Synonyms: 2-isopropyl-6-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.140163
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0527823
• LogD (pH = 7.4): 4.1697645
• Log P: 4.2868876
• Molar Refractivity: 115.4776 cm^3
• Polarizability: 42.706398 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -3.62
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 8