2-amino-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

• ChemBase ID: 632637
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2nc(nc(c2)C)N)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H23N7O/c1-12-10-14(22-17(18)21-12)16(25)20-11-13-4-3-5-19-15(13)24-8-6-23(2)7-9-24/h3-5,10H,6-9,11H2,1-2H3,(H,20,25)(H2,18,21,22)
• InChIKey: UPMAQTPUKDUEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09236
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4489964
• LogD (pH = 7.4): 0.23838805
• Log P: 0.547554
• Molar Refractivity: 98.8112 cm^3
• Polarizability: 35.978638 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.35
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4