(2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethan-1-one

• ChemBase ID: 543548
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)[C@H](c1ccccc1)N)CC2)N(C)C
• Canonical SMILES: N[C@H](C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-27(2)21-17-10-13-28(22(29)19(23)15-6-4-3-5-7-15)14-18(17)25-20(26-21)16-8-11-24-12-9-16/h3-9,11-12,19H,10,13-14,23H2,1-2H3/t19-/m0/s1
• InChIKey: MWLXSJLOALBNPG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethanone
• Synonyms: 7-[(2S)-2-amino-2-phenylacetyl]-N,N-dimethyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.55

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20147184
• LogD (pH = 7.4): 1.9227124
• Log P: 2.4201896
• Molar Refractivity: 124.0375 cm^3
• Polarizability: 43.540264 Å^3
• Polar Surface Area: 88.24 Å^2