N-methyl-3-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]propanamide

• ChemBase ID: 630672
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1n2c(cc1CN(CCC(=O)NC)C)CNCC2
• Canonical SMILES: CNC(=O)CCN(Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C12H21N5O/c1-13-12(18)3-5-16(2)9-10-7-11-8-14-4-6-17(11)15-10/h7,14H,3-6,8-9H2,1-2H3,(H,13,18)
• InChIKey: IXGGGVKCCDIOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]propanamide
• IUPAC Traditional name: N-methyl-3-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]propanamide
• Synonyms: N~1~,N~3~-dimethyl-N~3~-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9545875
• LogD (pH = 7.4): -1.7941986
• Log P: -1.137471
• Molar Refractivity: 81.6413 cm^3
• Polarizability: 27.162813 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.79
• LOG S: -0.81
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5