2-(dimethylamino)-7-[(2R)-pyrrolidine-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 460386
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)[C@@H]1NCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)[C@H]1CCCN1
• InChI: InChI=1S/C14H21N5O2/c1-18(2)14-16-11-8-19(7-5-9(11)12(20)17-14)13(21)10-4-3-6-15-10/h10,15H,3-8H2,1-2H3,(H,16,17,20)/t10-/m1/s1
• InChIKey: JBBVEOCRZKZYAO-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-7-[(2R)-pyrrolidine-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(dimethylamino)-7-[(2R)-pyrrolidine-2-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(dimethylamino)-7-D-prolyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.943921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.347724
• LogD (pH = 7.4): -3.3103423
• Log P: -2.0663137
• Molar Refractivity: 79.6247 cm^3
• Polarizability: 29.936424 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -2.08
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2