1-(3-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase ID: 823444
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCN1CCCC1=O)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c27-18-5-2-9-25(18)10-3-8-22-19-16-6-11-26(13-17(16)23-14-24-19)20(28)15-4-1-7-21-12-15/h1,4,7,12,14H,2-3,5-6,8-11,13H2,(H,22,23,24)
• InChIKey: ZRFWQJXHCLMQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• Synonyms: 1-(3-{[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.48134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.45315313
• LogD (pH = 7.4): -0.42474505
• Log P: -0.4243738
• Molar Refractivity: 107.3955 cm^3
• Polarizability: 39.398174 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.6
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6