1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase ID: 821201
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: n1c(N2CCN(C(=O)CCc3nn4c(c3)CNCC4)CC2)cc(nc1N)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(n1)N)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N8O/c1-13-10-16(22-18(19)21-13)24-6-8-25(9-7-24)17(27)3-2-14-11-15-12-20-4-5-26(15)23-14/h10-11,20H,2-9,12H2,1H3,(H2,19,21,22)
• InChIKey: MFCORKSAZYUICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• Synonyms: 4-methyl-6-{4-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-1-piperazinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.01899
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.2553577
• LogD (pH = 7.4): -1.4341018
• Log P: -0.30500948
• Molar Refractivity: 115.9826 cm^3
• Polarizability: 38.620544 Å^3
• Polar Surface Area: 105.2 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: -0.93
• LOG S: -2.42
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 4