9-[2-(propan-2-yl)pyrimidin-4-yl]-2H,3H,6H,7H,8H,9H-[1,4]dioxino[2,3-g]quinolin-7-one

• ChemBase ID: 659076
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c12c(C(c3nc(ncc3)C(C)C)CC(=O)N1)cc1c(c2)OCCO1
• Canonical SMILES: O=C1Nc2cc3OCCOc3cc2C(C1)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H19N3O3/c1-10(2)18-19-4-3-13(21-18)12-8-17(22)20-14-9-16-15(7-11(12)14)23-5-6-24-16/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,20,22)
• InChIKey: PODISMZHRFHWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(propan-2-yl)pyrimidin-4-yl]-2H,3H,6H,7H,8H,9H-[1,4]dioxino[2,3-g]quinolin-7-one
• IUPAC Traditional name: 9-(2-isopropylpyrimidin-4-yl)-2H,3H,6H,8H,9H-[1,4]dioxino[2,3-g]quinolin-7-one
• Synonyms: 9-(2-isopropylpyrimidin-4-yl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3862205
• LogD (pH = 7.4): 2.3863351
• Log P: 2.3863368
• Molar Refractivity: 89.8791 cm^3
• Polarizability: 33.89214 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.15
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 2