{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}urea

• ChemBase ID: 566012
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CNC(=O)N)CC2)N(C)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C17H21N7O2/c1-23(2)16-12-5-8-24(14(25)9-20-17(18)26)10-13(12)21-15(22-16)11-3-6-19-7-4-11/h3-4,6-7H,5,8-10H2,1-2H3,(H3,18,20,26)
• InChIKey: RKWOHOGMWGHKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethylurea
• Synonyms: N-{2-[4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491531
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0986752
• LogD (pH = 7.4): 0.12613107
• Log P: 0.12649176
• Molar Refractivity: 107.8001 cm^3
• Polarizability: 36.63625 Å^3
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.69
• LOG S: -2.51
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 4