7-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase ID: 643158
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1NC(=O)NC(=O)CC1)CC2
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C17H21N5O4/c23-14-4-3-11(19-17(26)21-14)16(25)22-6-5-10-12(8-22)18-13(20-15(10)24)7-9-1-2-9/h9,11H,1-8H2,(H,18,20,24)(H2,19,21,23,26)
• InChIKey: GGUBVPBRZVKMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,3-diazepane-2,4-dione
• Synonyms: 7-{[2-(cyclopropylmethyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]carbonyl}-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.185326
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5392101
• LogD (pH = 7.4): -1.5453818
• Log P: -1.5391263
• Molar Refractivity: 90.997 cm^3
• Polarizability: 34.592995 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.17
• LOG S: -2.98
• Polar Surface Area: 124.26 Å^2
• Rotatable Bonds: 3