4-{4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 734888
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: c1(C(=O)N2CCC(CN3CCN(CC3)C)CC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H32N6O/c1-14(2)16-12-17(22-19(20)21-16)18(26)25-6-4-15(5-7-25)13-24-10-8-23(3)9-11-24/h12,14-15H,4-11,13H2,1-3H3,(H2,20,21,22)
• InChIKey: MSWBQGTXPIPCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-{4-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}pyrimidin-2-amine
• Synonyms: 4-isopropyl-6-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.131397
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9430991
• LogD (pH = 7.4): -0.38128546
• Log P: 1.292857
• Molar Refractivity: 105.9806 cm^3
• Polarizability: 39.820026 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.18
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4