4-[2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine

• ChemBase ID: 333073
• Molecular Formular: C18H24N8S
• Molecular Mass: 384.50176
• Monoisotopic Mass: 384.18446381
• SMILES: c12n(nc(c1)CN(CCc1c(ncs1)C)C)CCN(c1nc(ncc1)N)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)c1ccnc(n1)N)CCc1scnc1C
• InChI: InChI=1S/C18H24N8S/c1-13-16(27-12-21-13)4-6-24(2)10-14-9-15-11-25(7-8-26(15)23-14)17-3-5-20-18(19)22-17/h3,5,9,12H,4,6-8,10-11H2,1-2H3,(H2,19,20,22)
• InChIKey: BEPIAIDQAAEBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine
• Synonyms: 4-[2-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.820263
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.778379
• LogD (pH = 7.4): 0.91246897
• Log P: 1.4615116
• Molar Refractivity: 120.6178 cm^3
• Polarizability: 39.893074 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -2.45
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 6