4-methyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 553811
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H29N7O/c1-15-17(14-22-20(23-15)27-12-10-24(2)11-13-27)19(28)26-7-4-16(5-8-26)18-21-6-9-25(18)3/h6,9,14,16H,4-5,7-8,10-13H2,1-3H3
• InChIKey: HSAXXNPQIIVADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-methyl-5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-2-(4-methylpiperazin-1-yl)pyrimidine
• Synonyms: 4-methyl-5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-(4-methylpiperazin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7543983
• LogD (pH = 7.4): 0.3786704
• Log P: 0.61102045
• Molar Refractivity: 110.6987 cm^3
• Polarizability: 40.946213 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.58
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3