2-amino-7-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 520523
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C1N(CC=C)CCC1)CC2
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C15H21N5O2/c1-2-6-19-7-3-4-12(19)14(22)20-8-5-10-11(9-20)17-15(16)18-13(10)21/h2,12H,1,3-9H2,(H3,16,17,18,21)
• InChIKey: WBHTXBLSRMOWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(1-allylprolyl)-2-amino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.096374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6740065
• LogD (pH = 7.4): -0.97647846
• Log P: -0.7191645
• Molar Refractivity: 84.0128 cm^3
• Polarizability: 31.523565 Å^3
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -1.76
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3