3-(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide

• ChemBase ID: 464555
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: n12c(cc(n1)CCC(=O)NC(C)C)CN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C19H29N7O/c1-14(2)22-18(27)6-5-16-9-17-13-25(7-8-26(17)23-16)12-15-10-20-19(21-11-15)24(3)4/h9-11,14H,5-8,12-13H2,1-4H3,(H,22,27)
• InChIKey: SKKXISQAMIBMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-isopropylpropanamide
• Synonyms: 3-(5-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520052
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.60318434
• LogD (pH = 7.4): 0.7020892
• Log P: 0.8251208
• Molar Refractivity: 118.4352 cm^3
• Polarizability: 40.105442 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -3.04
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7