3-{5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 564835
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c(nc(nc1)C(C)C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)18-20-10-16(13(3)21-18)19(27)23-7-4-8-24-15(11-23)9-14(22-24)5-6-17(25)26/h9-10,12H,4-8,11H2,1-3H3,(H,25,26)
• InChIKey: SOJTVKRPFSOUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-[5-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-{5-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.868213
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6145984
• LogD (pH = 7.4): -2.23252
• Log P: 1.032135
• Molar Refractivity: 111.7861 cm^3
• Polarizability: 37.720104 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.41
• LOG S: -2.87
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5