N-methyl-5-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}pyrimidin-2-amine

• ChemBase ID: 767735
• Molecular Formular: C14H21N7
• Molecular Mass: 287.36344
• Monoisotopic Mass: 287.18584371
• SMILES: n1n2c(cc1CN(Cc1cnc(nc1)NC)C)CNCC2
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C14H21N7/c1-15-14-17-6-11(7-18-14)9-20(2)10-12-5-13-8-16-3-4-21(13)19-12/h5-7,16H,3-4,8-10H2,1-2H3,(H,15,17,18)
• InChIKey: FEMUNUJJMOZBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-{[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]methyl}pyrimidin-2-amine
• Synonyms: N-methyl-5-{[methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]methyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.556244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.119196
• LogD (pH = 7.4): -0.76644665
• Log P: -0.31667355
• Molar Refractivity: 95.5551 cm^3
• Polarizability: 31.20784 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.06
• LOG S: -0.69
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5