2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one

• ChemBase ID: 848472
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)Cn1c(ncc1)CC)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C20H27N7O2/c1-3-16-22-7-11-26(16)13-17(28)27-10-6-15-14(12-27)18(24-20(21-2)23-15)19(29)25-8-4-5-9-25/h7,11H,3-6,8-10,12-13H2,1-2H3,(H,21,23,24)
• InChIKey: RHJCUQPMYHEDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• Synonyms: 6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.85014206
• LogD (pH = 7.4): -0.04293445
• Log P: 0.13232431
• Molar Refractivity: 110.8666 cm^3
• Polarizability: 40.747375 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.35
• LOG S: -2.25
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5