2-(4,5-dimethyl-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: 714133
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)Cn1c(c(nc1)C)C)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C20H27N7O2/c1-13-14(2)27(12-22-13)11-17(28)26-9-6-16-15(10-26)18(24-20(21-3)23-16)19(29)25-7-4-5-8-25/h12H,4-11H2,1-3H3,(H,21,23,24)
• InChIKey: LVQDAXRSMDXXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethyl-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-(4,5-dimethylimidazol-1-yl)-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• Synonyms: 6-[(4,5-dimethyl-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): -1.3113135
• LogD (pH = 7.4): -0.50861186
• Log P: -0.36034477
• Molar Refractivity: 111.5402 cm^3
• Polarizability: 40.67367 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -2.52
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4