1-(4-hydroxypiperidin-1-yl)-3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one

• ChemBase ID: 594046
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCCN(c1ncccn1)C2
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CCC2)c1ncccn1
• InChI: InChI=1S/C19H26N6O2/c26-17-5-11-23(12-6-17)18(27)4-3-15-13-16-14-24(9-2-10-25(16)22-15)19-20-7-1-8-21-19/h1,7-8,13,17,26H,2-6,9-12,14H2
• InChIKey: IQSWRUVAPDQDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• IUPAC Traditional name: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
• Synonyms: 1-{3-[5-(2-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177588
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.28995994
• LogD (pH = 7.4): -0.28798875
• Log P: -0.28796354
• Molar Refractivity: 114.2115 cm^3
• Polarizability: 38.500767 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -3.39
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4