7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-amino-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 444133
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)[C@H]1[C@@H]3N(CCC1)CCCC3)CC2
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H25N5O2/c18-17-19-13-10-22(9-6-11(13)15(23)20-17)16(24)12-4-3-8-21-7-2-1-5-14(12)21/h12,14H,1-10H2,(H3,18,19,20,23)/t12-,14-/m1/s1
• InChIKey: VISGCLDZRUWQNZ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-amino-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-2-amino-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.33818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4194198
• LogD (pH = 7.4): -1.8069878
• Log P: -0.7240912
• Molar Refractivity: 91.5193 cm^3
• Polarizability: 34.720005 Å^3
• Polar Surface Area: 91.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.73
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 1