3-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 525257
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(c(=O)c2c(nc1)nccc2)CC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)Cn1cnc2c(c1=O)cccn2)C
• InChI: InChI=1S/C15H20N4O/c1-11(2)18-7-5-12(8-18)9-19-10-17-14-13(15(19)20)4-3-6-16-14/h3-4,6,10-12H,5,7-9H2,1-2H3
• InChIKey: KCFXBCQULDGORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[(1-isopropylpyrrolidin-3-yl)methyl]pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-[(1-isopropylpyrrolidin-3-yl)methyl]pyrido[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1514099
• LogD (pH = 7.4): -0.74066126
• Log P: 1.1829809
• Molar Refractivity: 80.6894 cm^3
• Polarizability: 29.621092 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -1.92
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3