N-[(3S)-1-[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 497760
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c1-13(27)22-16-5-8-26(11-16)20-17-6-9-25(14(2)28)12-18(17)23-19(24-20)15-4-3-7-21-10-15/h3-4,7,10,16H,5-6,8-9,11-12H2,1-2H3,(H,22,27)/t16-/m0/s1
• InChIKey: AXUQUMCKOUEKLO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S)-1-[7-acetyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S)-1-(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062854
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44758373
• LogD (pH = 7.4): 0.46746868
• Log P: 0.4677278
• Molar Refractivity: 116.2801 cm^3
• Polarizability: 40.27864 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.15
• LOG S: -3.16
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 3