5-[2-(propan-2-yl)pyrimidin-4-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 683151
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12c(C(c3nc(ncc3)C(C)C)CC(=O)N1)cc1c(c2)[nH]nc1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H17N5O/c1-9(2)17-18-4-3-13(21-17)12-6-16(23)20-15-7-14-10(5-11(12)15)8-19-22-14/h3-5,7-9,12H,6H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: CMVLNFSNATYKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(propan-2-yl)pyrimidin-4-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC Traditional name: 5-(2-isopropylpyrimidin-4-yl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• Synonyms: 5-(2-isopropylpyrimidin-4-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.35433
• LogD (pH = 7.4): 2.3544557
• Log P: 2.354468
• Molar Refractivity: 88.9368 cm^3
• Polarizability: 33.87552 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.06
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2