N,N-dimethyl-2-{[2-(morpholin-4-ylmethyl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 822107
• Molecular Formular: C18H30N6O3
• Molecular Mass: 378.4692
• Monoisotopic Mass: 378.23793885
• SMILES: c12n(nc(c1)CNC(=O)C(CN1CCOCC1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(CN1CCOCC1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H30N6O3/c1-14(12-22-6-8-27-9-7-22)17(25)19-11-15-10-16-13-23(18(26)21(2)3)4-5-24(16)20-15/h10,14H,4-9,11-13H2,1-3H3,(H,19,25)
• InChIKey: ZGJSUHUTMVVFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[2-(morpholin-4-ylmethyl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{[2-(morpholin-4-ylmethyl)propanamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: N,N-dimethyl-2-{[(2-methyl-3-morpholin-4-ylpropanoyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1515465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.066346
• LogD (pH = 7.4): -1.4350454
• Log P: -1.0892363
• Molar Refractivity: 113.3263 cm^3
• Polarizability: 39.12334 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.64
• LOG S: -1.87
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5