N-[2-(dimethylamino)ethyl]-5-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 721135
• Molecular Formular: C16H26N6O2S
• Molecular Mass: 366.48164
• Monoisotopic Mass: 366.1837951
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H]1N(CSC1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@@H]1CSCN1C)C
• InChI: InChI=1S/C16H26N6O2S/c1-19(2)5-4-17-15(23)13-8-12-9-21(6-7-22(12)18-13)16(24)14-10-25-11-20(14)3/h8,14H,4-7,9-11H2,1-3H3,(H,17,23)/t14-/m0/s1
• InChIKey: RJTZBTALSGWSGK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.044432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8595073
• LogD (pH = 7.4): -1.9748689
• Log P: -0.8336595
• Molar Refractivity: 110.7811 cm^3
• Polarizability: 37.984894 Å^3
• Polar Surface Area: 73.71 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: 0.19
• LOG S: -3.35
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 5