4-methyl-2-(4-methylpiperazin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide

• ChemBase ID: 510616
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: c1(nc(c(C(=O)NCc2nn3c(c2)CNCC3)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N8O/c1-13-16(12-21-18(22-13)25-7-5-24(2)6-8-25)17(27)20-10-14-9-15-11-19-3-4-26(15)23-14/h9,12,19H,3-8,10-11H2,1-2H3,(H,20,27)
• InChIKey: FJOZYGXBWZVJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-methylpiperazin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-2-(4-methylpiperazin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrimidine-5-carboxamide
• Synonyms: 4-methyl-2-(4-methylpiperazin-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8904295
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.3356137
• LogD (pH = 7.4): -1.1967602
• Log P: -0.5699985
• Molar Refractivity: 115.8639 cm^3
• Polarizability: 38.791367 Å^3
• Polar Surface Area: 91.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -3.02
• Polar Surface Area: 91.21 Å^2
• Rotatable Bonds: 4